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ENAMINE-ZINC03445984

 MMsINC code: MMs01447427
Type: Neutral
Formula: C10H13N3S
SMILES:   s1cc(nc1N)-c1cc(n(C)c1C)C
InChI:   InChI=1/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)

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Potential Energy
Epot(MMFF94)=18.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -1.93632  SlogP: 2.70684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210617  Sterimol/B1: 2.51128  Sterimol/B2: 2.51206  Sterimol/B3: 3.09939
  Sterimol/B4: 5.63628  Sterimol/L: 12.6936 
 
 Surface and Volume Properties
  Accessible surface: 414.771  Positive charged surface: 260.523  Negative charged surface: 148.684  Volume: 205.125
  Hydrophobic surface: 312.408  Hydrophilic surface: 102.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.