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IFLAB-ZINC03958306

 MMsINC code: MMs02007257
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1cccc(NC(=O)c2ocnc2C)c1C
InChI:   InChI=1/C12H11ClN2O2/c1-7-9(13)4-3-5-10(7)15-12(16)11-8(2)14-6-17-11/h3-6H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=55.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.53047  SlogP: 3.19714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348261  Sterimol/B1: 2.09581  Sterimol/B2: 2.40495  Sterimol/B3: 2.99146
  Sterimol/B4: 6.71244  Sterimol/L: 13.3723 
 
 Surface and Volume Properties
  Accessible surface: 449.53  Positive charged surface: 257.838  Negative charged surface: 191.692  Volume: 224.75
  Hydrophobic surface: 355.943  Hydrophilic surface: 93.587
 
 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.