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PUBCHEM-ZINC02754643

 MMsINC code: MMs02917335
Type: Neutral
Formula: C12H11ClN4O2
SMILES:   Clc1cn[nH]c1C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H11ClN4O2/c1-7(18)15-8-2-4-9(5-3-8)16-12(19)11-10(13)6-14-17-11/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=58.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.699 g/mol  logS: -2.88757  SlogP: 2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171399  Sterimol/B1: 2.63237  Sterimol/B2: 3.2277  Sterimol/B3: 4.14772
  Sterimol/B4: 4.75995  Sterimol/L: 16.6059 
 
 Surface and Volume Properties
  Accessible surface: 484.437  Positive charged surface: 268.674  Negative charged surface: 215.763  Volume: 237.625
  Hydrophobic surface: 338.737  Hydrophilic surface: 145.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.