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PUBCHEM-ZINC05682045

MMsINC code: MMs03346129

Type: Neutral
Formula: C15H13NO
SMILES:   O=C(C1(CC1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C15H13NO/c17-14(12-5-4-10-16-11-12)15(8-9-15)13-6-2-1-3-7-13/h1-7,10-11H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -2.56252  SlogP: 2.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25044  Sterimol/B1: 2.35874  Sterimol/B2: 3.45082  Sterimol/B3: 3.69119
  Sterimol/B4: 7.0733  Sterimol/L: 11.5105 
 
 Surface and Volume Properties
  Accessible surface: 433.802  Positive charged surface: 256.424  Negative charged surface: 177.379  Volume: 227.875
  Hydrophobic surface: 358.304  Hydrophilic surface: 75.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.