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PUBCHEM-ZINC06293235

 MMsINC code: MMs03660734
Type: Neutral
Formula: C6H12N2O-2
SMILES:   OC1CC([NH-])C([NH-])CC1
InChI:   InChI=1/C6H12N2O/c7-5-2-1-4(9)3-6(5)8/h4-9H,1-3H2/q-2/t4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=56.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: 0.42635  SlogP: -0.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195475  Sterimol/B1: 2.57986  Sterimol/B2: 2.82637  Sterimol/B3: 3.08798
  Sterimol/B4: 5.29445  Sterimol/L: 9.52092 
 
 Surface and Volume Properties
  Accessible surface: 307.32  Positive charged surface: 217.272  Negative charged surface: 90.0476  Volume: 132.625
  Hydrophobic surface: 157.789  Hydrophilic surface: 149.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03660735
PUBCHEM-ZINC06293235