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IBS-ZINC02444023

 MMsINC code: MMs01866459
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)ccc1C
InChI:   InChI=1/C17H14ClN3O2/c1-10-6-7-11(8-13(10)18)19-17(23)15-9-14(20-21-15)12-4-2-3-5-16(12)22/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=86.5817 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: 0.00945866  Sterimol/B1: 2.52147  Sterimol/B2: 2.92363  Sterimol/B3: 4.26573
  Sterimol/B4: 4.59717  Sterimol/L: 18.7582 
 
 Surface and Volume Properties
  Accessible surface: 569.672  Positive charged surface: 293.547  Negative charged surface: 276.125  Volume: 294.625
  Hydrophobic surface: 430.297  Hydrophilic surface: 139.375
 
 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.