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NCID-ZINC01591539

 MMsINC code: MMs02246225
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-/m1/s1

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Potential Energy
Epot(MMFF94)=29.0916 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: 0.336762  Sterimol/B1: 2.097  Sterimol/B2: 3.18327  Sterimol/B3: 3.86975
  Sterimol/B4: 5.95183  Sterimol/L: 9.20999 
 
 Surface and Volume Properties
  Accessible surface: 324.276  Positive charged surface: 179.062  Negative charged surface: 145.214  Volume: 140.875
  Hydrophobic surface: 79.4991  Hydrophilic surface: 244.7769
 
 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:


MMs02246224
NCID-ZINC01591539