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IBS-ZINC06760643

 MMsINC code: MMs01971231
Type: Neutral
Formula: C13H9N3O
SMILES:   o1cccc1-c1nc-2n(n1)Cc1c-2cccc1
InChI:   InChI=1/C13H9N3O/c1-2-5-10-9(4-1)8-16-13(10)14-12(15-16)11-6-3-7-17-11/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.235 g/mol  logS: -4.93856  SlogP: 2.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465786  Sterimol/B1: 2.37707  Sterimol/B2: 2.37904  Sterimol/B3: 3.6136
  Sterimol/B4: 4.46594  Sterimol/L: 14.96 
 
 Surface and Volume Properties
  Accessible surface: 443.248  Positive charged surface: 238.883  Negative charged surface: 204.364  Volume: 211.625
  Hydrophobic surface: 375.668  Hydrophilic surface: 67.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.