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IBS-ZINC05451701

 MMsINC code: MMs01948450
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccc(NC(=O)c2n[nH]c(c2)-c2cccc(C)c2O)cc1
InChI:   InChI=1/C17H14ClN3O2/c1-10-3-2-4-13(16(10)22)14-9-15(21-20-14)17(23)19-12-7-5-11(18)6-8-12/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=82.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.87182  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154466  Sterimol/B1: 2.56376  Sterimol/B2: 2.60133  Sterimol/B3: 3.54815
  Sterimol/B4: 5.86498  Sterimol/L: 19.4746 
 
 Surface and Volume Properties
  Accessible surface: 571.219  Positive charged surface: 298.216  Negative charged surface: 273.003  Volume: 296.375
  Hydrophobic surface: 435.889  Hydrophilic surface: 135.33
 
 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: no related molecules available.