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CHEMBLOCK-ZINC04416238

 MMsINC code: MMs00551056
Type: Neutral
Formula: C15H14N2O2
SMILES:   O(\N=C(\N)/Cc1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C15H14N2O2/c16-14(11-12-7-3-1-4-8-12)17-19-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.9897  SlogP: 2.35827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614922  Sterimol/B1: 2.51207  Sterimol/B2: 3.61718  Sterimol/B3: 3.6183
  Sterimol/B4: 7.43633  Sterimol/L: 14.2745 
 
 Surface and Volume Properties
  Accessible surface: 495.816  Positive charged surface: 300  Negative charged surface: 195.816  Volume: 252.5
  Hydrophobic surface: 398.828  Hydrophilic surface: 96.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.