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ACROSORGANICS-ZINC02140996

 MMsINC code: MMs00012902
Type: Ionized
Formula: C4H5N2O3-
SMILES:   O=C1NC(CN1)C(=O)[O-]
InChI:   InChI=1/C4H6N2O3/c7-3(8)2-1-5-4(9)6-2/h2H,1H2,(H,7,8)(H2,5,6,9)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=2.12046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.095 g/mol  logS: -0.00946  SlogP: -2.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137298  Sterimol/B1: 2.22764  Sterimol/B2: 2.41947  Sterimol/B3: 2.92477
  Sterimol/B4: 4.60493  Sterimol/L: 8.57985 
 
 Surface and Volume Properties
  Accessible surface: 271.466  Positive charged surface: 161.451  Negative charged surface: 110.015  Volume: 102.875
  Hydrophobic surface: 67.0308  Hydrophilic surface: 204.4352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00012901
ACROSORGANICS-ZINC02140996