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MAYBRIDGE-ZINC00145469

 MMsINC code: MMs02140492
Type: Neutral
Formula: C15H12ClN3O
SMILES:   Clc1ccccc1-c1oc(nn1)-c1ccccc1NC
InChI:   InChI=1/C15H12ClN3O/c1-17-13-9-5-3-7-11(13)15-19-18-14(20-15)10-6-2-4-8-12(10)16/h2-9,17H,1H3

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Potential Energy
Epot(MMFF94)=81.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.734 g/mol  logS: -6.56832  SlogP: 4.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040869  Sterimol/B1: 2.18069  Sterimol/B2: 2.18942  Sterimol/B3: 4.08914
  Sterimol/B4: 7.2273  Sterimol/L: 15.2555 
 
 Surface and Volume Properties
  Accessible surface: 496.482  Positive charged surface: 273.174  Negative charged surface: 223.308  Volume: 260.75
  Hydrophobic surface: 432.222  Hydrophilic surface: 64.26
 
 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.