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PUBCHEM-ZINC06694520

 MMsINC code: MMs03842619
Type: Neutral
Formula: C11H9ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1[nH]ncc1C(=O)N
InChI:   InChI=1/C11H9ClN4O2/c12-7-3-1-2-6(4-7)11(18)15-10-8(9(13)17)5-14-16-10/h1-5H,(H2,13,17)(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=36.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.672 g/mol  logS: -3.08858  SlogP: 1.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.49477e-07  Sterimol/B1: 2.0981  Sterimol/B2: 2.09861  Sterimol/B3: 3.63367
  Sterimol/B4: 5.95259  Sterimol/L: 13.4648 
 
 Surface and Volume Properties
  Accessible surface: 445.394  Positive charged surface: 214.399  Negative charged surface: 230.995  Volume: 222.875
  Hydrophobic surface: 268.14  Hydrophilic surface: 177.254
 
 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.