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NCID-ZINC02024859

 MMsINC code: MMs02378042
Type: Ionized
Formula: C6H5N2O5-
SMILES:   O=C1NC(=O)NC(C(=O)[O-])=C1CO
InChI:   InChI=1/C6H6N2O5/c9-1-2-3(5(11)12)7-6(13)8-4(2)10/h9H,1H2,(H,11,12)(H2,7,8,10,13)/p-1

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Potential Energy
Epot(MMFF94)=-30.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.115 g/mol  logS: -0.77519  SlogP: -3.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340058  Sterimol/B1: 2.50372  Sterimol/B2: 2.67465  Sterimol/B3: 3.27364
  Sterimol/B4: 6.07495  Sterimol/L: 9.67264 
 
 Surface and Volume Properties
  Accessible surface: 318.705  Positive charged surface: 157.677  Negative charged surface: 161.028  Volume: 137.625
  Hydrophobic surface: 47.4206  Hydrophilic surface: 271.2844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02378041
NCID-ZINC02024859