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IBS-ZINC01794494

 MMsINC code: MMs01775249
Type: Neutral
Formula: C8H18N4O
SMILES:   O1CCN(CC1)CCCNC(N)=N
InChI:   InChI=1/C8H18N4O/c9-8(10)11-2-1-3-12-4-6-13-7-5-12/h1-7H2,(H4,9,10,11)

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Potential Energy
Epot(MMFF94)=-8.68939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.259 g/mol  logS: -0.30222  SlogP: -0.80823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512886  Sterimol/B1: 2.29979  Sterimol/B2: 2.89201  Sterimol/B3: 3.32204
  Sterimol/B4: 5.04522  Sterimol/L: 13.6485 
 
 Surface and Volume Properties
  Accessible surface: 418.622  Positive charged surface: 356.525  Negative charged surface: 62.0968  Volume: 191.25
  Hydrophobic surface: 252.985  Hydrophilic surface: 165.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01775250
IBS-ZINC01794494