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ASINEX-ZINC06660843

 MMsINC code: MMs00441885
Type: Neutral
Formula: C11H10ClN3O
SMILES:   ClCC(=O)Nc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C11H10ClN3O/c12-7-11(16)14-9-1-3-10(4-2-9)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=64.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.674 g/mol  logS: -2.67434  SlogP: 2.0496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129474  Sterimol/B1: 2.19462  Sterimol/B2: 3.00671  Sterimol/B3: 3.18807
  Sterimol/B4: 4.85669  Sterimol/L: 15.3543 
 
 Surface and Volume Properties
  Accessible surface: 436.981  Positive charged surface: 238.011  Negative charged surface: 198.971  Volume: 211.625
  Hydrophobic surface: 282.277  Hydrophilic surface: 154.704
 
 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.