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PUBCHEM-ZINC05947971

 MMsINC code: MMs03456583
Type: Neutral
Formula: C23H15ClN4
SMILES:   Clc1ccc(cc1)-c1nnc(c2nn(cc12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H15ClN4/c24-18-13-11-17(12-14-18)21-20-15-28(19-9-5-2-6-10-19)27-23(20)22(26-25-21)16-7-3-1-4-8-16/h1-15H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.854 g/mol  logS: -7.6448  SlogP: 5.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304874  Sterimol/B1: 2.78402  Sterimol/B2: 2.81938  Sterimol/B3: 3.24823
  Sterimol/B4: 10.4076  Sterimol/L: 17.5956 
 
 Surface and Volume Properties
  Accessible surface: 640.988  Positive charged surface: 272.064  Negative charged surface: 355.021  Volume: 358.125
  Hydrophobic surface: 575.151  Hydrophilic surface: 65.837
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.