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NCID-ZINC05544998

 MMsINC code: MMs02473506
Type: Tautomer
Formula: C6H4ClN3
SMILES:   Clc1[nH]ccc-2ncnc1-2
InChI:   InChI=1/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3,8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.572 g/mol  logS: -1.59199  SlogP: 1.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.56777e-06  Sterimol/B1: 2.09785  Sterimol/B2: 2.10383  Sterimol/B3: 2.56514
  Sterimol/B4: 6.55031  Sterimol/L: 9.41092 
 
 Surface and Volume Properties
  Accessible surface: 298.513  Positive charged surface: 128.422  Negative charged surface: 170.091  Volume: 127
  Hydrophobic surface: 204.184  Hydrophilic surface: 94.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02473504
NCID-ZINC05544998