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MAYBRIDGE-ZINC00124070

 MMsINC code: MMs02135850
Type: Neutral
Formula: C19H12ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(ccn1)-c1onc(c1)-c1ccccc1
InChI:   InChI=1/C19H12ClN3O/c20-15-8-6-14(7-9-15)19-21-11-10-16(22-19)18-12-17(23-24-18)13-4-2-1-3-5-13/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.778 g/mol  logS: -7.1132  SlogP: 5.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.84262e-07  Sterimol/B1: 2.09714  Sterimol/B2: 2.10436  Sterimol/B3: 4.23667
  Sterimol/B4: 7.40561  Sterimol/L: 17.3109 
 
 Surface and Volume Properties
  Accessible surface: 578.792  Positive charged surface: 273.991  Negative charged surface: 299.49  Volume: 305
  Hydrophobic surface: 523.06  Hydrophilic surface: 55.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.