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NCID-ZINC01576816

 MMsINC code: MMs02235291
Type: Neutral
Formula: C12H9ClN4O
SMILES:   Clc1ccccc1-n1ncc(C#N)c1NC(=O)C
InChI:   InChI=1/C12H9ClN4O/c1-8(18)16-12-9(6-14)7-15-17(12)11-5-3-2-4-10(11)13/h2-5,7H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=90.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.684 g/mol  logS: -3.14472  SlogP: 2.35578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517237  Sterimol/B1: 2.20918  Sterimol/B2: 2.78904  Sterimol/B3: 3.15989
  Sterimol/B4: 7.84928  Sterimol/L: 12.4818 
 
 Surface and Volume Properties
  Accessible surface: 452.434  Positive charged surface: 225.542  Negative charged surface: 226.891  Volume: 230.25
  Hydrophobic surface: 347.268  Hydrophilic surface: 105.166
 
 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.