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PUBCHEM-ZINC05600794

 MMsINC code: MMs03320458
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C(N)CC(C(N)C(=O)[O-])=C
InChI:   InChI=1/C6H10N2O3/c1-3(2-4(7)9)5(8)6(10)11/h5H,1-2,8H2,(H2,7,9)(H,10,11)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.20449  SlogP: -2.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355337  Sterimol/B1: 2.84657  Sterimol/B2: 3.15441  Sterimol/B3: 3.99172
  Sterimol/B4: 5.23185  Sterimol/L: 8.86299 
 
 Surface and Volume Properties
  Accessible surface: 320.381  Positive charged surface: 172.255  Negative charged surface: 148.125  Volume: 139.5
  Hydrophobic surface: 84.0218  Hydrophilic surface: 236.3592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03320457
PUBCHEM-ZINC05600794