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PUBCHEM-ZINC00194626

MMsINC code: MMs02638210

Type: Neutral
Formula: C11H8N2O
SMILES:   O=C1Nc2c3c1cccc3c(N)cc2
InChI:   InChI=1/C11H8N2O/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.198 g/mol  logS: -3.30813  SlogP: 1.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.01157e-07  Sterimol/B1: 2.09726  Sterimol/B2: 2.09894  Sterimol/B3: 2.56081
  Sterimol/B4: 7.33332  Sterimol/L: 10.8994 
 
 Surface and Volume Properties
  Accessible surface: 355.009  Positive charged surface: 202.926  Negative charged surface: 141.262  Volume: 171.375
  Hydrophobic surface: 217.484  Hydrophilic surface: 137.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.