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OTAVA-ZINC05581645

 MMsINC code: MMs02603579
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1C)C)C)c1nncn1N
InChI:   InChI=1/C13H17N5OS/c1-8-4-5-11(9(2)6-8)16-12(19)10(3)20-13-17-15-7-18(13)14/h4-7,10H,14H2,1-3H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -4.54448  SlogP: 1.72804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558734  Sterimol/B1: 2.88479  Sterimol/B2: 3.01829  Sterimol/B3: 4.21481
  Sterimol/B4: 5.7377  Sterimol/L: 17.2249 
 
 Surface and Volume Properties
  Accessible surface: 541.903  Positive charged surface: 330.179  Negative charged surface: 211.724  Volume: 273.25
  Hydrophobic surface: 357.076  Hydrophilic surface: 184.827
 
 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.