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ASINEX-ZINC03172635

 MMsINC code: MMs00287645
Type: Neutral
Formula: C11H10N4S
SMILES:   s1c2c(nc1-n1nc(cc1N)C)cccc2
InChI:   InChI=1/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3

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Potential Energy
Epot(MMFF94)=76.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -3.17117  SlogP: 2.37262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00488655  Sterimol/B1: 2.18033  Sterimol/B2: 2.5122  Sterimol/B3: 2.55396
  Sterimol/B4: 6.14759  Sterimol/L: 14.2415 
 
 Surface and Volume Properties
  Accessible surface: 435.207  Positive charged surface: 234.419  Negative charged surface: 200.788  Volume: 210.25
  Hydrophobic surface: 341.709  Hydrophilic surface: 93.498
 
 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.