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SIAL-ZINC04543987

 MMsINC code: MMs03921673
Type: Neutral
Formula: C19H25N8O10P
SMILES:   P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)
CC1O)(O)=O
InChI:   InChI=1/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9+,10+,11-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.429 g/mol  logS: -2.29145  SlogP: -2.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523987  Sterimol/B1: 4.39202  Sterimol/B2: 4.42411  Sterimol/B3: 5.36638
  Sterimol/B4: 5.71809  Sterimol/L: 23.1558 
 
 Surface and Volume Properties
  Accessible surface: 814.082  Positive charged surface: 541.163  Negative charged surface: 272.919  Volume: 443.875
  Hydrophobic surface: 305.657  Hydrophilic surface: 508.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03921674
SIAL-ZINC04543987