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CHEMDIV-ZINC00259773

 MMsINC code: MMs00847194
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)NCC1
InChI:   InChI=1/C6H8N2O4/c9-4-1-2-7-6(12)8(4)3-5(10)11/h1-3H2,(H,7,12)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-16.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.1727  SlogP: -2.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172989  Sterimol/B1: 2.5233  Sterimol/B2: 3.00809  Sterimol/B3: 3.91507
  Sterimol/B4: 5.08432  Sterimol/L: 10.4093 
 
 Surface and Volume Properties
  Accessible surface: 326.876  Positive charged surface: 190.231  Negative charged surface: 136.645  Volume: 139.25
  Hydrophobic surface: 132.996  Hydrophilic surface: 193.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00847193
CHEMDIV-ZINC00259773