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OTAVA-ZINC05554982

 MMsINC code: MMs02601864
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C(C)C)c1nncn1N
InChI:   InChI=1/C14H19N5OS/c1-9(2)11-6-4-5-10(3)13(11)17-12(20)7-21-14-18-16-8-19(14)15/h4-6,8-9H,7,15H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=83.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -4.93426  SlogP: 2.15452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791636  Sterimol/B1: 2.41357  Sterimol/B2: 3.08237  Sterimol/B3: 4.11641
  Sterimol/B4: 8.02913  Sterimol/L: 15.9347 
 
 Surface and Volume Properties
  Accessible surface: 557.124  Positive charged surface: 348.981  Negative charged surface: 208.142  Volume: 289.125
  Hydrophobic surface: 338.48  Hydrophilic surface: 218.644
 
 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.