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CHEMBRIDGE-ZINC00028826

 MMsINC code: MMs00583355
Type: Neutral
Formula: C14H18N4OS
SMILES:   Sc1nnc(n1\N=C/c1oc(cc1)C)C1CCCCC1
InChI:   InChI=1/C14H18N4OS/c1-10-7-8-12(19-10)9-15-18-13(16-17-14(18)20)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,20)/b15-9-

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Potential Energy
Epot(MMFF94)=64.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -5.40866  SlogP: 3.39812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235187  Sterimol/B1: 2.32389  Sterimol/B2: 2.40109  Sterimol/B3: 6.20568
  Sterimol/B4: 7.54244  Sterimol/L: 11.8562 
 
 Surface and Volume Properties
  Accessible surface: 500.576  Positive charged surface: 304.147  Negative charged surface: 196.429  Volume: 277.75
  Hydrophobic surface: 374.462  Hydrophilic surface: 126.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.