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ENAMINE-ZINC04218944

 MMsINC code: MMs01536018
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1NC(=O)CN(C1)CC(=O)[O-]
InChI:   InChI=1/C6H8N2O4/c9-4-1-8(3-6(11)12)2-5(10)7-4/h1-3H2,(H,11,12)(H,7,9,10)/p-1

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Potential Energy
Epot(MMFF94)=57.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.45344  SlogP: -3.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125903  Sterimol/B1: 2.44662  Sterimol/B2: 2.69583  Sterimol/B3: 3.65637
  Sterimol/B4: 5.63966  Sterimol/L: 9.59676 
 
 Surface and Volume Properties
  Accessible surface: 326.974  Positive charged surface: 178.764  Negative charged surface: 148.21  Volume: 139.75
  Hydrophobic surface: 103.7  Hydrophilic surface: 223.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01536017
ENAMINE-ZINC04218944