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CHEMBLOCK-ZINC01428189

 MMsINC code: MMs00522203
Type: Neutral
Formula: C13H15N7O2
SMILES:   O=C1N(c2n(C(=C1)C)c(nn2)C)CC(=O)Nc1[nH]nc(c1)C
InChI:   InChI=1/C13H15N7O2/c1-7-4-10(17-15-7)14-11(21)6-19-12(22)5-8(2)20-9(3)16-18-13(19)20/h4-5H,6H2,1-3H3,(H2,14,15,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.31 g/mol  logS: -2.35221  SlogP: 0.46414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115182  Sterimol/B1: 2.20508  Sterimol/B2: 3.65327  Sterimol/B3: 4.90911
  Sterimol/B4: 6.83981  Sterimol/L: 14.9055 
 
 Surface and Volume Properties
  Accessible surface: 523.804  Positive charged surface: 300.275  Negative charged surface: 223.529  Volume: 268.75
  Hydrophobic surface: 337.568  Hydrophilic surface: 186.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.