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PUBCHEM-ZINC00434989

 MMsINC code: MMs02683180
Type: Neutral
Formula: C12H10N4O
SMILES:   O(C1=Nn2c(nnc2C)C=C1)c1ccccc1
InChI:   InChI=1/C12H10N4O/c1-9-13-14-11-7-8-12(15-16(9)11)17-10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -2.67691  SlogP: 1.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115484  Sterimol/B1: 2.21573  Sterimol/B2: 3.24997  Sterimol/B3: 3.88443
  Sterimol/B4: 7.77252  Sterimol/L: 12.1414 
 
 Surface and Volume Properties
  Accessible surface: 434.505  Positive charged surface: 237.218  Negative charged surface: 197.287  Volume: 209.875
  Hydrophobic surface: 368.214  Hydrophilic surface: 66.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.