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PHARMEK-ZINC01252976

 MMsINC code: MMs02619151
Type: Neutral
Formula: C15H13N3O
SMILES:   ONc1nnc(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C15H13N3O/c19-18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9,19H,10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.78882  SlogP: 3.02167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124368  Sterimol/B1: 2.25556  Sterimol/B2: 4.59152  Sterimol/B3: 5.27726
  Sterimol/B4: 5.55586  Sterimol/L: 12.6694 
 
 Surface and Volume Properties
  Accessible surface: 465.847  Positive charged surface: 246.657  Negative charged surface: 209.517  Volume: 243.5
  Hydrophobic surface: 343.304  Hydrophilic surface: 122.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.