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CHEMBLOCK-ZINC04632385

 MMsINC code: MMs00567463
Type: Tautomer
Formula: C20H14ClN5
SMILES:   Clc1ccc(Nc2n3c(nc2-c2c4c([nH]c2)cccc4)C=NC=C3)cc1
InChI:   InChI=1/C20H14ClN5/c21-13-5-7-14(8-6-13)24-20-19(25-18-12-22-9-10-26(18)20)16-11-23-17-4-2-1-3-15(16)17/h1-12,23-24H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.82 g/mol  logS: -5.35492  SlogP: 5.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872073  Sterimol/B1: 3.67771  Sterimol/B2: 3.99368  Sterimol/B3: 5.79427
  Sterimol/B4: 6.11382  Sterimol/L: 15.4367 
 
 Surface and Volume Properties
  Accessible surface: 584.541  Positive charged surface: 316.004  Negative charged surface: 257.59  Volume: 329.125
  Hydrophobic surface: 471.693  Hydrophilic surface: 112.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00567462
CHEMBLOCK-ZINC04632385