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CHEMBRIDGE-ZINC02496049

 MMsINC code: MMs00711477
Type: Neutral
Formula: C13H17N3OS
SMILES:   s1c2CCCc2c2c1nc(nc2NCCCO)C
InChI:   InChI=1/C13H17N3OS/c1-8-15-12(14-6-3-7-17)11-9-4-2-5-10(9)18-13(11)16-8/h17H,2-7H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=46.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.2255  SlogP: 2.28266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363379  Sterimol/B1: 2.20903  Sterimol/B2: 2.67532  Sterimol/B3: 2.82896
  Sterimol/B4: 9.43728  Sterimol/L: 13.9368 
 
 Surface and Volume Properties
  Accessible surface: 502.78  Positive charged surface: 361.398  Negative charged surface: 136.345  Volume: 250.875
  Hydrophobic surface: 398.581  Hydrophilic surface: 104.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.