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IBS-ZINC05462325

 MMsINC code: MMs01950905
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C17H14ClN3O2/c1-10-6-7-16(22)11(8-10)14-9-15(21-20-14)17(23)19-13-5-3-2-4-12(13)18/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=82.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.18527  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921704  Sterimol/B1: 2.46294  Sterimol/B2: 3.06811  Sterimol/B3: 3.43077
  Sterimol/B4: 5.81795  Sterimol/L: 18.3413 
 
 Surface and Volume Properties
  Accessible surface: 561.727  Positive charged surface: 285.068  Negative charged surface: 276.659  Volume: 295.5
  Hydrophobic surface: 433.086  Hydrophilic surface: 128.641
 
 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.