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INDOFINE-ZINC00057706

 MMsINC code: MMs02091237
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc(C(=O)c2cn(nc2)-c2ccccc2)c(O)cc1C
InChI:   InChI=1/C17H13ClN2O2/c1-11-7-16(21)14(8-15(11)18)17(22)12-9-19-20(10-12)13-5-3-2-4-6-13/h2-10,21H,1H3

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Potential Energy
Epot(MMFF94)=83.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -4.14441  SlogP: 3.77072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542906  Sterimol/B1: 3.05446  Sterimol/B2: 4.13473  Sterimol/B3: 4.64285
  Sterimol/B4: 5.2262  Sterimol/L: 17.3923 
 
 Surface and Volume Properties
  Accessible surface: 538.393  Positive charged surface: 256.585  Negative charged surface: 281.808  Volume: 284.5
  Hydrophobic surface: 432.965  Hydrophilic surface: 105.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.