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PUBCHEM-ZINC05797555

MMsINC code: MMs03390397

Type: Neutral
Formula: C15H12N2O
SMILES:   O=C1N=C2C(C=C(C=C2)C)=C1Nc1ccccc1
InChI:   InChI=1/C15H12N2O/c1-10-7-8-13-12(9-10)14(15(18)17-13)16-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.21545  SlogP: 2.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824608  Sterimol/B1: 2.1119  Sterimol/B2: 3.11225  Sterimol/B3: 3.61785
  Sterimol/B4: 6.40761  Sterimol/L: 13.6412 
 
 Surface and Volume Properties
  Accessible surface: 459.139  Positive charged surface: 250.119  Negative charged surface: 209.02  Volume: 231.125
  Hydrophobic surface: 371.641  Hydrophilic surface: 87.498
 
 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.