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PUBCHEM-ZINC05401775

 MMsINC code: MMs03258202
Type: Neutral
Formula: C11H10ClN3O
SMILES:   Clc1cc(ccc1)C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C11H10ClN3O/c1-7-5-10(15-14-7)13-11(16)8-3-2-4-9(12)6-8/h2-6H,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=34.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.674 g/mol  logS: -3.14985  SlogP: 2.62382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474638  Sterimol/B1: 2.10307  Sterimol/B2: 2.51178  Sterimol/B3: 2.98776
  Sterimol/B4: 5.46586  Sterimol/L: 14.518 
 
 Surface and Volume Properties
  Accessible surface: 441.969  Positive charged surface: 215.368  Negative charged surface: 226.601  Volume: 211.75
  Hydrophobic surface: 322.381  Hydrophilic surface: 119.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.