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ACROSORGANICS-ZINC00156304

 MMsINC code: MMs00005401
Type: Tautomer
Formula: C7H6N4S
SMILES:   S=C(n1ccnc1)n1ccnc1
InChI:   InChI=1/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.219 g/mol  logS: -1.87223  SlogP: 0.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736611  Sterimol/B1: 2.746  Sterimol/B2: 2.86144  Sterimol/B3: 2.93057
  Sterimol/B4: 5.30042  Sterimol/L: 11.6048 
 
 Surface and Volume Properties
  Accessible surface: 347.214  Positive charged surface: 211.438  Negative charged surface: 135.776  Volume: 159.5
  Hydrophobic surface: 207.551  Hydrophilic surface: 139.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00005400
ACROSORGANICS-ZINC00156304