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ASINEX-ZINC00285494

 MMsINC code: MMs00108761
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1cc(CNc2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C14H12ClN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=34.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -4.34302  SlogP: 3.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720141  Sterimol/B1: 3.10521  Sterimol/B2: 3.81043  Sterimol/B3: 4.02986
  Sterimol/B4: 4.21628  Sterimol/L: 15.8229 
 
 Surface and Volume Properties
  Accessible surface: 504.053  Positive charged surface: 260.121  Negative charged surface: 243.932  Volume: 247.25
  Hydrophobic surface: 381.055  Hydrophilic surface: 122.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.