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PUBCHEM-ZINC03124375

 MMsINC code: MMs02997464
Type: Ionized
Formula: C6H9N2O2-
SMILES:   O=C([O-])C(NCCC#N)C
InChI:   InChI=1/C6H10N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2,4H2,1H3,(H,9,10)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.15 g/mol  logS: -0.20027  SlogP: -1.37192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133697  Sterimol/B1: 2.50194  Sterimol/B2: 2.89921  Sterimol/B3: 3.25358
  Sterimol/B4: 4.87098  Sterimol/L: 11.3853 
 
 Surface and Volume Properties
  Accessible surface: 334.873  Positive charged surface: 196.613  Negative charged surface: 138.26  Volume: 138.625
  Hydrophobic surface: 144.169  Hydrophilic surface: 190.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02997463
PUBCHEM-ZINC03124375