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ASINEX-ZINC00165570

 MMsINC code: MMs00083397
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccccc1C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H12ClN3O/c17-13-9-5-4-8-12(13)16(21)18-15-10-14(19-20-15)11-6-2-1-3-7-11/h1-10H,(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=89.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -5.23164  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.10672e-07  Sterimol/B1: 2.0971  Sterimol/B2: 2.10363  Sterimol/B3: 3.82547
  Sterimol/B4: 5.83988  Sterimol/L: 17.0403 
 
 Surface and Volume Properties
  Accessible surface: 520.354  Positive charged surface: 248.318  Negative charged surface: 272.036  Volume: 271.875
  Hydrophobic surface: 430.845  Hydrophilic surface: 89.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.