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CHEMDIV-ZINC01300613

 MMsINC code: MMs00865219
Type: Neutral
Formula: C25H17N3O2
SMILES:   o1c2ncnc(NC(=O)c3ccccc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H17N3O2/c29-24(19-14-8-3-9-15-19)28-23-21-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)30-25(21)27-16-26-23/h1-16H,(H,26,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.43 g/mol  logS: -9.60038  SlogP: 5.8091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488001  Sterimol/B1: 2.5122  Sterimol/B2: 3.44052  Sterimol/B3: 3.56288
  Sterimol/B4: 10.2469  Sterimol/L: 17.3613 
 
 Surface and Volume Properties
  Accessible surface: 627.485  Positive charged surface: 371.847  Negative charged surface: 250.67  Volume: 373.125
  Hydrophobic surface: 502.417  Hydrophilic surface: 125.068
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.