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SIAL-ZINC04513827

 MMsINC code: MMs03916222
Type: Neutral
Formula: C14H17N5O7
SMILES:   O1C(COC(=O)CCC(O)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)/t6-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.318 g/mol  logS: -1.33307  SlogP: -1.4688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550532  Sterimol/B1: 2.26961  Sterimol/B2: 4.388  Sterimol/B3: 4.76308
  Sterimol/B4: 5.50933  Sterimol/L: 18.6255 
 
 Surface and Volume Properties
  Accessible surface: 604.455  Positive charged surface: 445.223  Negative charged surface: 159.232  Volume: 302.875
  Hydrophobic surface: 237.642  Hydrophilic surface: 366.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03916223
SIAL-ZINC04513827