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IBS-ZINC01900163

 MMsINC code: MMs01780197
Type: Tautomer
Formula: C10H22N4
SMILES:   N(=C/CC(C)C)/CCCCNC(N)=N
InChI:   InChI=1/C10H22N4/c1-9(2)5-8-13-6-3-4-7-14-10(11)12/h8-9H,3-7H2,1-2H3,(H4,11,12,14)/b13-8+

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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.68151  SlogP: 1.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527453  Sterimol/B1: 2.06823  Sterimol/B2: 3.58178  Sterimol/B3: 4.15083
  Sterimol/B4: 4.79389  Sterimol/L: 16.4674 
 
 Surface and Volume Properties
  Accessible surface: 490.336  Positive charged surface: 382.405  Negative charged surface: 107.931  Volume: 225.375
  Hydrophobic surface: 282.269  Hydrophilic surface: 208.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01780194
IBS-ZINC01900163