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OTAVA-ZINC05581505

 MMsINC code: MMs02603524
Type: Neutral
Formula: C12H15N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1nncn1N
InChI:   InChI=1/C12H15N5OS/c1-8-3-5-10(6-4-8)15-11(18)9(2)19-12-16-14-7-17(12)13/h3-7,9H,13H2,1-2H3,(H,15,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.352 g/mol  logS: -4.38401  SlogP: 1.41962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222791  Sterimol/B1: 2.73229  Sterimol/B2: 3.22637  Sterimol/B3: 3.37113
  Sterimol/B4: 4.91663  Sterimol/L: 17.1707 
 
 Surface and Volume Properties
  Accessible surface: 515.613  Positive charged surface: 313.472  Negative charged surface: 202.141  Volume: 255.75
  Hydrophobic surface: 323.427  Hydrophilic surface: 192.186
 
 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.