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MAYBRIDGE-ZINC00164645

 MMsINC code: MMs02144811
Type: Tautomer
Formula: C8H7ClN4
SMILES:   Clc1ccc(NC(NC#N)=N)cc1
InChI:   InChI=1/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.625 g/mol  logS: -2.79657  SlogP: 1.75735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350815  Sterimol/B1: 2.53578  Sterimol/B2: 2.64202  Sterimol/B3: 3.80631
  Sterimol/B4: 3.87114  Sterimol/L: 13.781 
 
 Surface and Volume Properties
  Accessible surface: 381.639  Positive charged surface: 180.976  Negative charged surface: 200.663  Volume: 172.25
  Hydrophobic surface: 207.16  Hydrophilic surface: 174.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02144810
MAYBRIDGE-ZINC00164645