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KEYORGANICS-ZINC01391562

 MMsINC code: MMs02100036
Type: Neutral
Formula: C12H8ClN3O2
SMILES:   Clc1ccc(NC(=O)c2c(noc2C)C#N)cc1
InChI:   InChI=1/C12H8ClN3O2/c1-7-11(10(6-14)16-18-7)12(17)15-9-4-2-8(13)3-5-9/h2-5H,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=64.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.668 g/mol  logS: -3.55275  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941948  Sterimol/B1: 2.08059  Sterimol/B2: 2.56928  Sterimol/B3: 3.88804
  Sterimol/B4: 7.9252  Sterimol/L: 14.173 
 
 Surface and Volume Properties
  Accessible surface: 470.492  Positive charged surface: 189.134  Negative charged surface: 281.358  Volume: 227.375
  Hydrophobic surface: 320.33  Hydrophilic surface: 150.162
 
 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.