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CHEMBRIDGE-ZINC01061537

 MMsINC code: MMs00656086
Type: Neutral
Formula: C11H13N5S
SMILES:   S(Cc1cnc(nc1N)C)c1ncc(cn1)C
InChI:   InChI=1/C11H13N5S/c1-7-3-14-11(15-4-7)17-6-9-5-13-8(2)16-10(9)12/h3-5H,6H2,1-2H3,(H2,12,13,16)

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Potential Energy
Epot(MMFF94)=10.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.326 g/mol  logS: -2.76654  SlogP: 2.02434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435635  Sterimol/B1: 3.09078  Sterimol/B2: 3.8025  Sterimol/B3: 3.97766
  Sterimol/B4: 4.32023  Sterimol/L: 16.2209 
 
 Surface and Volume Properties
  Accessible surface: 479.273  Positive charged surface: 343.907  Negative charged surface: 135.366  Volume: 231.125
  Hydrophobic surface: 319.469  Hydrophilic surface: 159.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.