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ASINEX-ZINC00071966

MMsINC code: MMs00069286

Type: Neutral
Formula: C15H14N2O
SMILES:   OC(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C15H14N2O/c1-10-14(12-6-2-3-7-13(12)17-10)15(18)11-5-4-8-16-9-11/h2-9,15,17-18H,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -2.26895  SlogP: 3.04852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172853  Sterimol/B1: 2.35844  Sterimol/B2: 3.36263  Sterimol/B3: 4.13322
  Sterimol/B4: 7.84808  Sterimol/L: 12.0727 
 
 Surface and Volume Properties
  Accessible surface: 440.085  Positive charged surface: 263.468  Negative charged surface: 172.946  Volume: 237.25
  Hydrophobic surface: 359.909  Hydrophilic surface: 80.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.