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ASINEX-ZINC00321893

 MMsINC code: MMs00118439
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(cc1)-c1ccccc1
InChI:   InChI=1/C16H12ClN3O/c17-13-8-6-12(7-9-13)16(21)18-15-10-11-20(19-15)14-4-2-1-3-5-14/h1-11H,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=60.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -4.55433  SlogP: 3.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19854e-07  Sterimol/B1: 2.09928  Sterimol/B2: 2.10031  Sterimol/B3: 3.48344
  Sterimol/B4: 4.86164  Sterimol/L: 18.7346 
 
 Surface and Volume Properties
  Accessible surface: 525.619  Positive charged surface: 226.935  Negative charged surface: 298.685  Volume: 275.125
  Hydrophobic surface: 440.969  Hydrophilic surface: 84.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.