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PUBCHEM-ZINC06002531

 MMsINC code: MMs03484554
Type: Neutral
Formula: C9H16N2O2
SMILES:   OC(=O)C1C2N(C(CC1N)CC2)C
InChI:   InChI=1/C9H16N2O2/c1-11-5-2-3-7(11)8(9(12)13)6(10)4-5/h5-8H,2-4,10H2,1H3,(H,12,13)/t5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=73.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: 0.1649  SlogP: -0.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419711  Sterimol/B1: 2.6616  Sterimol/B2: 3.4479  Sterimol/B3: 3.53364
  Sterimol/B4: 5.7854  Sterimol/L: 9.29785 
 
 Surface and Volume Properties
  Accessible surface: 350.248  Positive charged surface: 281.101  Negative charged surface: 69.147  Volume: 176.625
  Hydrophobic surface: 229.717  Hydrophilic surface: 120.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.