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CHEMBLOCK-ZINC04632432

 MMsINC code: MMs00567507
Type: Tautomer
Formula: C17H12ClN5
SMILES:   Clc1ccc(Nc2n3c(nc2-c2ncccc2)C=NC=C3)cc1
InChI:   InChI=1/C17H12ClN5/c18-12-4-6-13(7-5-12)21-17-16(14-3-1-2-8-20-14)22-15-11-19-9-10-23(15)17/h1-11,21H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.771 g/mol  logS: -3.77568  SlogP: 4.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113433  Sterimol/B1: 3.7483  Sterimol/B2: 3.80219  Sterimol/B3: 5.4021
  Sterimol/B4: 6.73935  Sterimol/L: 13.7198 
 
 Surface and Volume Properties
  Accessible surface: 545.063  Positive charged surface: 321.682  Negative charged surface: 223.381  Volume: 293.5
  Hydrophobic surface: 466.337  Hydrophilic surface: 78.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00567506
CHEMBLOCK-ZINC04632432