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PUBCHEM-ZINC06691608

 MMsINC code: MMs03839145
Type: Neutral
Formula: C12H11ClN4O
SMILES:   Clc1ccc(cc1)/C(=N/NC(=O)c1[nH]ncc1)/C
InChI:   InChI=1/C12H11ClN4O/c1-8(9-2-4-10(13)5-3-9)15-17-12(18)11-6-7-14-16-11/h2-7H,1H3,(H,14,16)(H,17,18)/b15-8-

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Potential Energy
Epot(MMFF94)=78.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.7 g/mol  logS: -3.16756  SlogP: 2.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452137  Sterimol/B1: 2.37261  Sterimol/B2: 2.83573  Sterimol/B3: 2.84153
  Sterimol/B4: 8.88756  Sterimol/L: 13.2069 
 
 Surface and Volume Properties
  Accessible surface: 471.468  Positive charged surface: 234.631  Negative charged surface: 236.837  Volume: 233.75
  Hydrophobic surface: 357.894  Hydrophilic surface: 113.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.