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PUBCHEM-ZINC05424384

 MMsINC code: MMs03265940
Type: Neutral
Formula: C9H16N2O2
SMILES:   O(C(OCC)Cc1[nH]ccn1)CC
InChI:   InChI=1/C9H16N2O2/c1-3-12-9(13-4-2)7-8-10-5-6-11-8/h5-6,9H,3-4,7H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=25.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -0.67638  SlogP: 1.35127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115337  Sterimol/B1: 2.26108  Sterimol/B2: 2.77315  Sterimol/B3: 3.98353
  Sterimol/B4: 7.09881  Sterimol/L: 12.9535 
 
 Surface and Volume Properties
  Accessible surface: 428.848  Positive charged surface: 329.715  Negative charged surface: 99.133  Volume: 191.5
  Hydrophobic surface: 304.625  Hydrophilic surface: 124.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.