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IBS-ZINC00154626

 MMsINC code: MMs01730921
Type: Neutral
Formula: C18H12N4O2
SMILES:   o1cccc1C=1c2c(n(nc2C)-c2ccccc2)NC(=O)C=1C#N
InChI:   InChI=1/C18H12N4O2/c1-11-15-16(14-8-5-9-24-14)13(10-19)18(23)20-17(15)22(21-11)12-6-3-2-4-7-12/h2-9H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=89.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.32 g/mol  logS: -4.90977  SlogP: 2.86859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346555  Sterimol/B1: 2.44416  Sterimol/B2: 2.84871  Sterimol/B3: 3.05952
  Sterimol/B4: 8.13945  Sterimol/L: 15.8976 
 
 Surface and Volume Properties
  Accessible surface: 526.032  Positive charged surface: 254.741  Negative charged surface: 271.291  Volume: 292.125
  Hydrophobic surface: 386.825  Hydrophilic surface: 139.207
 
 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.