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IBS-ZINC00539008

MMsINC code: MMs01750275

Type: Neutral
Formula: C13H13N7
SMILES:   [nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1cccnc1
InChI:   InChI=1/C13H13N7/c1-8-6-9(2)16-12(15-8)18-13-17-11(19-20-13)10-4-3-5-14-7-10/h3-7H,1-2H3,(H2,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.296 g/mol  logS: -3.76434  SlogP: 2.01714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524337  Sterimol/B1: 1.969  Sterimol/B2: 2.5124  Sterimol/B3: 2.51658
  Sterimol/B4: 6.90902  Sterimol/L: 17.0604 
 
 Surface and Volume Properties
  Accessible surface: 506.77  Positive charged surface: 349.381  Negative charged surface: 157.39  Volume: 253.5
  Hydrophobic surface: 374.071  Hydrophilic surface: 132.699
 
 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.