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ASINEX-ZINC04998973

 MMsINC code: MMs00428012
Type: Tautomer
Formula: C13H18N4S
SMILES:   S(CCCNCc1n(ccc1)C)c1ncccn1
InChI:   InChI=1/C13H18N4S/c1-17-9-2-5-12(17)11-14-6-4-10-18-13-15-7-3-8-16-13/h2-3,5,7-9,14H,4,6,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.59431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.381 g/mol  logS: -2.13764  SlogP: 2.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044501  Sterimol/B1: 2.05636  Sterimol/B2: 3.68309  Sterimol/B3: 3.96023
  Sterimol/B4: 6.0955  Sterimol/L: 17.8287 
 
 Surface and Volume Properties
  Accessible surface: 543.107  Positive charged surface: 396.971  Negative charged surface: 146.136  Volume: 264.75
  Hydrophobic surface: 432.903  Hydrophilic surface: 110.204
 
 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:


MMs00428011
ASINEX-ZINC04998973