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CHEMBRIDGE-ZINC00102506

 MMsINC code: MMs00588150
Type: Neutral
Formula: C19H14N2O
SMILES:   Oc1n(nc(c1)-c1ccccc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H14N2O/c22-19-13-18(15-7-2-1-3-8-15)20-21(19)17-11-10-14-6-4-5-9-16(14)12-17/h1-13,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -5.76116  SlogP: 4.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188135  Sterimol/B1: 2.58782  Sterimol/B2: 3.04485  Sterimol/B3: 3.26137
  Sterimol/B4: 6.44902  Sterimol/L: 16.9962 
 
 Surface and Volume Properties
  Accessible surface: 538.019  Positive charged surface: 268.443  Negative charged surface: 258.248  Volume: 280.75
  Hydrophobic surface: 479.267  Hydrophilic surface: 58.752
 
 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.