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OTAVA-ZINC05581582

 MMsINC code: MMs02603551
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1nncn1N
InChI:   InChI=1/C14H19N5OS/c1-8-5-9(2)12(10(3)6-8)17-13(20)11(4)21-14-18-16-7-19(14)15/h5-7,11H,15H2,1-4H3,(H,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -4.70495  SlogP: 2.03646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775627  Sterimol/B1: 3.26343  Sterimol/B2: 4.61497  Sterimol/B3: 4.72073
  Sterimol/B4: 4.78278  Sterimol/L: 17.2454 
 
 Surface and Volume Properties
  Accessible surface: 547.107  Positive charged surface: 340.151  Negative charged surface: 206.955  Volume: 289.125
  Hydrophobic surface: 365.908  Hydrophilic surface: 181.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.