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ASINEX-ZINC00078174

 MMsINC code: MMs00070609
Type: Neutral
Formula: C10H11N3S
SMILES:   s1c2CCCCc2c2c1ncnc2N
InChI:   InChI=1/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -3.67362  SlogP: 2.15224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500174  Sterimol/B1: 2.94175  Sterimol/B2: 2.95439  Sterimol/B3: 3.91602
  Sterimol/B4: 4.97372  Sterimol/L: 11.9429 
 
 Surface and Volume Properties
  Accessible surface: 370.475  Positive charged surface: 255.064  Negative charged surface: 110.518  Volume: 188
  Hydrophobic surface: 241.159  Hydrophilic surface: 129.316
 
 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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Ions/Tautomers related molecules: no related molecules available.