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SIAL-ZINC04556821

 MMsINC code: MMs03922784
Type: Neutral
Formula: C14H18N5O8P
SMILES:   P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)NC(=O)CCC)C2O)CO1)(O)=O
InChI:   InChI=1/C14H18N5O8P/c1-2-3-7(20)16-14-17-11-8(12(22)18-14)15-5-19(11)13-9(21)10-6(26-13)4-25-28(23,24)27-10/h5-6,9-10,13,21H,2-4H2,1H3,(H,23,24)(H2,16,17,18,20,22)/t6-,9-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.299 g/mol  logS: -2.15547  SlogP: -1.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549747  Sterimol/B1: 2.53673  Sterimol/B2: 3.57101  Sterimol/B3: 3.95573
  Sterimol/B4: 10.1301  Sterimol/L: 16.8762 
 
 Surface and Volume Properties
  Accessible surface: 614.735  Positive charged surface: 406.508  Negative charged surface: 208.227  Volume: 326.875
  Hydrophobic surface: 276.892  Hydrophilic surface: 337.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03922785
SIAL-ZINC04556821