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CHEMBRIDGE-ZINC02879839

 MMsINC code: MMs00733166
Type: Neutral
Formula: C21H15N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(ccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H15N3O2/c25-19(22-18-12-5-2-6-13-18)16-10-7-11-17(14-16)21-24-23-20(26-21)15-8-3-1-4-9-15/h1-14H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -8.00756  SlogP: 4.6559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053347  Sterimol/B1: 2.6859  Sterimol/B2: 2.77691  Sterimol/B3: 4.0598
  Sterimol/B4: 5.67374  Sterimol/L: 21.102 
 
 Surface and Volume Properties
  Accessible surface: 615.47  Positive charged surface: 314.041  Negative charged surface: 301.429  Volume: 324.375
  Hydrophobic surface: 513.273  Hydrophilic surface: 102.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.