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CHEMBRIDGE-ZINC02358214

 MMsINC code: MMs00708137
Type: Neutral
Formula: C19H13N3O
SMILES:   o1nc(nc1-c1ccccc1-c1ccccc1)-c1ccncc1
InChI:   InChI=1/C19H13N3O/c1-2-6-14(7-3-1)16-8-4-5-9-17(16)19-21-18(22-23-19)15-10-12-20-13-11-15/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.333 g/mol  logS: -7.20581  SlogP: 4.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317979  Sterimol/B1: 2.56176  Sterimol/B2: 3.08768  Sterimol/B3: 3.10071
  Sterimol/B4: 9.57363  Sterimol/L: 14.2043 
 
 Surface and Volume Properties
  Accessible surface: 534.76  Positive charged surface: 321.364  Negative charged surface: 209.424  Volume: 289.625
  Hydrophobic surface: 481.563  Hydrophilic surface: 53.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.