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PUBCHEM-ZINC05974814

 MMsINC code: MMs03470534
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1cc2[nH]c(nc2cc1C(N)=N)-c1cccc(-c2ccccc2)c1O
InChI:   InChI=1/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -7.74184  SlogP: 4.53997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027889  Sterimol/B1: 2.44889  Sterimol/B2: 3.03966  Sterimol/B3: 3.20465
  Sterimol/B4: 7.90897  Sterimol/L: 17.3051 
 
 Surface and Volume Properties
  Accessible surface: 596.29  Positive charged surface: 321.381  Negative charged surface: 270.379  Volume: 331.25
  Hydrophobic surface: 432.808  Hydrophilic surface: 163.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03470535
PUBCHEM-ZINC05974814