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NCID-ZINC04683023

 MMsINC code: MMs02392656
Type: Ionized
Formula: C8H9N2O3-
SMILES:   O=C1N(CCC#N)C(CC1)C(=O)[O-]
InChI:   InChI=1/C8H10N2O3/c9-4-1-5-10-6(8(12)13)2-3-7(10)11/h6H,1-3,5H2,(H,12,13)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.171 g/mol  logS: -0.40523  SlogP: -1.35902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136141  Sterimol/B1: 2.78888  Sterimol/B2: 2.86646  Sterimol/B3: 4.25019
  Sterimol/B4: 4.70546  Sterimol/L: 11.1983 
 
 Surface and Volume Properties
  Accessible surface: 360.701  Positive charged surface: 205.87  Negative charged surface: 154.83  Volume: 163.125
  Hydrophobic surface: 163.181  Hydrophilic surface: 197.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02392655
NCID-ZINC04683023