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NCID-ZINC05104246

 MMsINC code: MMs02440590
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C1N(CC(=O)[O-])C(NC1)C
InChI:   InChI=1/C6H10N2O3/c1-4-7-2-5(9)8(4)3-6(10)11/h4,7H,2-3H2,1H3,(H,10,11)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.03713  SlogP: -2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21585  Sterimol/B1: 2.40612  Sterimol/B2: 2.56636  Sterimol/B3: 4.1375
  Sterimol/B4: 6.33839  Sterimol/L: 9.99869 
 
 Surface and Volume Properties
  Accessible surface: 322.496  Positive charged surface: 198.885  Negative charged surface: 123.61  Volume: 139.625
  Hydrophobic surface: 147.21  Hydrophilic surface: 175.286
 
 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:


MMs02440589
NCID-ZINC05104246