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CHEMBRIDGE-ZINC00433029

 MMsINC code: MMs00613264
Type: Neutral
Formula: C8H11N3S
SMILES:   S1CCN(CC1)c1ncccn1
InChI:   InChI=1/C8H11N3S/c1-2-9-8(10-3-1)11-4-6-12-7-5-11/h1-3H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -1.95761  SlogP: 1.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710184  Sterimol/B1: 2.96031  Sterimol/B2: 3.06669  Sterimol/B3: 3.77464
  Sterimol/B4: 3.8025  Sterimol/L: 11.8011 
 
 Surface and Volume Properties
  Accessible surface: 367.302  Positive charged surface: 291.726  Negative charged surface: 75.5759  Volume: 173.125
  Hydrophobic surface: 292.139  Hydrophilic surface: 75.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.