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NCID-ZINC01576813

 MMsINC code: MMs02235289
Type: Neutral
Formula: C12H9ClN4O
SMILES:   Clc1ccc(-n2ncc(C#N)c2NC(=O)C)cc1
InChI:   InChI=1/C12H9ClN4O/c1-8(18)16-12-9(6-14)7-15-17(12)11-4-2-10(13)3-5-11/h2-5,7H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=87.9481 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: 0.119959  Sterimol/B1: 1.969  Sterimol/B2: 2.90484  Sterimol/B3: 3.74361
  Sterimol/B4: 8.25612  Sterimol/L: 14.0799 
 
 Surface and Volume Properties
  Accessible surface: 467.325  Positive charged surface: 221.669  Negative charged surface: 245.655  Volume: 230.625
  Hydrophobic surface: 339.286  Hydrophilic surface: 128.039
 
 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.