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PUBCHEM-ZINC06536810

 MMsINC code: MMs03787581
Type: Neutral
Formula: C9H6N4O
SMILES:   o1cccc1-c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H6N4O/c1-2-6(14-3-1)7-8-9(12-4-10-7)13-5-11-8/h1-5H,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.174 g/mol  logS: -3.43457  SlogP: 1.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217371  Sterimol/B1: 2.30591  Sterimol/B2: 2.74122  Sterimol/B3: 4.31629
  Sterimol/B4: 5.00893  Sterimol/L: 11.5978 
 
 Surface and Volume Properties
  Accessible surface: 367.956  Positive charged surface: 246.991  Negative charged surface: 120.964  Volume: 165.25
  Hydrophobic surface: 244.421  Hydrophilic surface: 123.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.