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PUBCHEM-ZINC06548303

MMsINC code: MMs03791419

Type: Neutral
Formula: C17H14N2O
SMILES:   Oc1c2nc(ccc2ccc1)\C=C\c1ccccc1N
InChI:   InChI=1/C17H14N2O/c18-15-6-2-1-4-12(15)8-10-14-11-9-13-5-3-7-16(20)17(13)19-14/h1-11,20H,18H2/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -3.73255  SlogP: 3.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134636  Sterimol/B1: 2.097  Sterimol/B2: 2.21039  Sterimol/B3: 3.28133
  Sterimol/B4: 5.84712  Sterimol/L: 16.2528 
 
 Surface and Volume Properties
  Accessible surface: 502.142  Positive charged surface: 275.181  Negative charged surface: 221.425  Volume: 260
  Hydrophobic surface: 390.719  Hydrophilic surface: 111.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.