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IBS-ZINC02324707

 MMsINC code: MMs01832592
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1n[nH]c(c1)-c1ccccc1O
InChI:   InChI=1/C16H12ClN3O2/c17-11-6-2-3-7-12(11)18-16(22)14-9-13(19-20-14)10-5-1-4-8-15(10)21/h1-9,21H,(H,18,22)(H,19,20)

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Potential Energy
Epot(MMFF94)=84.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.71135  SlogP: 3.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139582  Sterimol/B1: 2.49533  Sterimol/B2: 2.74504  Sterimol/B3: 2.76038
  Sterimol/B4: 6.54797  Sterimol/L: 17.733 
 
 Surface and Volume Properties
  Accessible surface: 545.125  Positive charged surface: 274.221  Negative charged surface: 270.905  Volume: 278.375
  Hydrophobic surface: 408.294  Hydrophilic surface: 136.831
 
 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.