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ENAMINE-ZINC00403617

 MMsINC code: MMs01229947
Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)[O-]
InChI:   InChI=1/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-26.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.85006  SlogP: -2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414709  Sterimol/B1: 2.53699  Sterimol/B2: 2.71892  Sterimol/B3: 2.8261
  Sterimol/B4: 5.6423  Sterimol/L: 10.1534 
 
 Surface and Volume Properties
  Accessible surface: 318.437  Positive charged surface: 147.445  Negative charged surface: 170.992  Volume: 131.5
  Hydrophobic surface: 83.2733  Hydrophilic surface: 235.1637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01229946
ENAMINE-ZINC00403617