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PUBCHEM-ZINC06437498

 MMsINC code: MMs03727997
Type: Neutral
Formula: C11H17N5S
SMILES:   S\C(=N/NC(C)c1nnccc1)\N1CCCC1
InChI:   InChI=1/C11H17N5S/c1-9(10-5-4-6-12-14-10)13-15-11(17)16-7-2-3-8-16/h4-6,9,13H,2-3,7-8H2,1H3,(H,15,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.358 g/mol  logS: -2.02869  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639447  Sterimol/B1: 2.19619  Sterimol/B2: 2.38814  Sterimol/B3: 4.70625
  Sterimol/B4: 6.33009  Sterimol/L: 15.2831 
 
 Surface and Volume Properties
  Accessible surface: 486.712  Positive charged surface: 329.327  Negative charged surface: 157.385  Volume: 244.625
  Hydrophobic surface: 359.838  Hydrophilic surface: 126.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.