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ASINEX-ZINC00422511

 MMsINC code: MMs00134343
Type: Neutral
Formula: C15H12ClN3O
SMILES:   Clc1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C15H12ClN3O/c16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-13-3-1-2-4-14(13)19/h1-8,10H,9H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=59.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.734 g/mol  logS: -4.42931  SlogP: 3.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122685  Sterimol/B1: 2.65019  Sterimol/B2: 3.91777  Sterimol/B3: 3.9594
  Sterimol/B4: 6.35256  Sterimol/L: 15.3282 
 
 Surface and Volume Properties
  Accessible surface: 511.74  Positive charged surface: 270.062  Negative charged surface: 241.678  Volume: 261.5
  Hydrophobic surface: 447.843  Hydrophilic surface: 63.897
 
 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.