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OAKWOOD-ZINC04270070

 MMsINC code: MMs02550786
Type: Neutral
Formula: C8H17N3O
SMILES:   O1CCN(N2CCNCC2)CC1
InChI:   InChI=1/C8H17N3O/c1-3-10(4-2-9-1)11-5-7-12-8-6-11/h9H,1-8H2

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Potential Energy
Epot(MMFF94)=75.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.244 g/mol  logS: 0.76838  SlogP: -0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101315  Sterimol/B1: 2.36773  Sterimol/B2: 2.64499  Sterimol/B3: 3.07563
  Sterimol/B4: 4.78793  Sterimol/L: 10.7751 
 
 Surface and Volume Properties
  Accessible surface: 363.336  Positive charged surface: 337.1  Negative charged surface: 26.2357  Volume: 177.75
  Hydrophobic surface: 317.788  Hydrophilic surface: 45.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02550787
OAKWOOD-ZINC04270070