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ASINEX-ZINC04553159

 MMsINC code: MMs00351858
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccc(cc1C(O)=O)-c1c(n[nH]c1C)C
InChI:   InChI=1/C12H11ClN2O2/c1-6-11(7(2)15-14-6)8-3-4-10(13)9(5-8)12(16)17/h3-5H,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=52.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.57777  SlogP: 3.04514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206387  Sterimol/B1: 2.2207  Sterimol/B2: 2.53332  Sterimol/B3: 4.74745
  Sterimol/B4: 6.91396  Sterimol/L: 12.047 
 
 Surface and Volume Properties
  Accessible surface: 440.399  Positive charged surface: 240.894  Negative charged surface: 199.504  Volume: 222.75
  Hydrophobic surface: 289.717  Hydrophilic surface: 150.682
 
 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


MMs00351859
ASINEX-ZINC04553159