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CHEMBRIDGE-ZINC00752394

 MMsINC code: MMs00642970
Type: Neutral
Formula: C22H13N3O3
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)Nc1ccccc1C#N
InChI:   InChI=1/C22H13N3O3/c23-13-15-5-1-4-8-19(15)24-20(26)14-9-11-16(12-10-14)25-21(27)17-6-2-3-7-18(17)22(25)28/h1-12H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.364 g/mol  logS: -6.07951  SlogP: 3.61118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539145  Sterimol/B1: 2.42616  Sterimol/B2: 3.19164  Sterimol/B3: 3.97423
  Sterimol/B4: 5.59584  Sterimol/L: 20.2 
 
 Surface and Volume Properties
  Accessible surface: 605.983  Positive charged surface: 298.527  Negative charged surface: 307.456  Volume: 335
  Hydrophobic surface: 435.858  Hydrophilic surface: 170.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.