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ASINEX-ZINC02565648

 MMsINC code: MMs00274922
Type: Neutral
Formula: C8H19N3O
SMILES:   O=C(N)CCNCCCN(C)C
InChI:   InChI=1/C8H19N3O/c1-11(2)7-3-5-10-6-4-8(9)12/h10H,3-7H2,1-2H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=3.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.38238  SlogP: -0.5969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318087  Sterimol/B1: 2.09352  Sterimol/B2: 2.54252  Sterimol/B3: 3.24816
  Sterimol/B4: 4.48927  Sterimol/L: 15.4741 
 
 Surface and Volume Properties
  Accessible surface: 429.035  Positive charged surface: 374.819  Negative charged surface: 54.2162  Volume: 189.75
  Hydrophobic surface: 297.996  Hydrophilic surface: 131.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00274923
ASINEX-ZINC02565648