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NCID-ZINC02024859

 MMsINC code: MMs02378041
Type: Neutral
Formula: C6H6N2O5
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)

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Potential Energy
Epot(MMFF94)=-7.51292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.123 g/mol  logS: -0.51474  SlogP: -1.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637732  Sterimol/B1: 2.70182  Sterimol/B2: 2.71728  Sterimol/B3: 3.01454
  Sterimol/B4: 5.24084  Sterimol/L: 9.53774 
 
 Surface and Volume Properties
  Accessible surface: 328.463  Positive charged surface: 200.921  Negative charged surface: 127.541  Volume: 139.625
  Hydrophobic surface: 48.7535  Hydrophilic surface: 279.7095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02378042
NCID-ZINC02024859