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NCID-ZINC01692938

 MMsINC code: MMs02324545
Type: Neutral
Formula: C6H13N2O2+
SMILES:   O(CC)C(=O)NC=[N+](C)C
InChI:   InChI=1/C6H12N2O2/c1-4-10-6(9)7-5-8(2)3/h5H,4H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=-9.67286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -0.41512  SlogP: 0.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269787  Sterimol/B1: 2.37479  Sterimol/B2: 2.51298  Sterimol/B3: 2.93708
  Sterimol/B4: 3.93247  Sterimol/L: 12.7874 
 
 Surface and Volume Properties
  Accessible surface: 368.348  Positive charged surface: 313.671  Negative charged surface: 54.6764  Volume: 151.5
  Hydrophobic surface: 221.529  Hydrophilic surface: 146.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.