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ENAMINE-ZINC03218407

 MMsINC code: MMs01311813
Type: Neutral
Formula: C10H12N4S
SMILES:   s1c(cnc1Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C10H12N4S/c1-6-4-7(2)13-9(12-6)14-10-11-5-8(3)15-10/h4-5H,1-3H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=8.23362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -2.92134  SlogP: 2.60196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146206  Sterimol/B1: 1.969  Sterimol/B2: 2.51211  Sterimol/B3: 2.51272
  Sterimol/B4: 6.79267  Sterimol/L: 14.0782 
 
 Surface and Volume Properties
  Accessible surface: 446.653  Positive charged surface: 290.721  Negative charged surface: 155.932  Volume: 209.125
  Hydrophobic surface: 381.829  Hydrophilic surface: 64.824
 
 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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Ions/Tautomers related molecules: no related molecules available.