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PUBCHEM-ZINC00756790

 MMsINC code: MMs02737780
Type: Neutral
Formula: C22H13ClN4O
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)-c1onc(n1)-c1ccncc1
InChI:   InChI=1/C22H13ClN4O/c23-16-7-5-14(6-8-16)20-13-18(17-3-1-2-4-19(17)25-20)22-26-21(27-28-22)15-9-11-24-12-10-15/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.826 g/mol  logS: -8.49744  SlogP: 5.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.59981e-07  Sterimol/B1: 2.10189  Sterimol/B2: 2.10445  Sterimol/B3: 2.43717
  Sterimol/B4: 11.8879  Sterimol/L: 17.1991 
 
 Surface and Volume Properties
  Accessible surface: 630.68  Positive charged surface: 315.419  Negative charged surface: 304.19  Volume: 348
  Hydrophobic surface: 547.71  Hydrophilic surface: 82.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.