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PUBCHEM-ZINC02744674

 MMsINC code: MMs02915202
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1cc(ccc1)\C=N\NC(=O)c1oc(cc1)C
InChI:   InChI=1/C13H11ClN2O2/c1-9-5-6-12(18-9)13(17)16-15-8-10-3-2-4-11(14)7-10/h2-8H,1H3,(H,16,17)/b15-8+

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Potential Energy
Epot(MMFF94)=57.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.696 g/mol  logS: -4.3374  SlogP: 3.00532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287874  Sterimol/B1: 2.10079  Sterimol/B2: 2.51237  Sterimol/B3: 2.51522
  Sterimol/B4: 6.29921  Sterimol/L: 16.5546 
 
 Surface and Volume Properties
  Accessible surface: 508.324  Positive charged surface: 252.233  Negative charged surface: 256.091  Volume: 240.25
  Hydrophobic surface: 415.844  Hydrophilic surface: 92.48
 
 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.