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ENAMINE-ZINC00403626

 MMsINC code: MMs01229951
Type: Tautomer
Formula: C6H9N2O3-
SMILES:   O=C([O-])C1N(CCC1)C(=O)N
InChI:   InChI=1/C6H10N2O3/c7-6(11)8-3-1-2-4(8)5(9)10/h4H,1-3H2,(H2,7,11)(H,9,10)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=6.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.413  SlogP: -1.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186944  Sterimol/B1: 2.2879  Sterimol/B2: 2.71732  Sterimol/B3: 3.73583
  Sterimol/B4: 6.32518  Sterimol/L: 9.20221 
 
 Surface and Volume Properties
  Accessible surface: 320.843  Positive charged surface: 199.365  Negative charged surface: 121.478  Volume: 136.5
  Hydrophobic surface: 142.833  Hydrophilic surface: 178.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01229950
ENAMINE-ZINC00403626