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PUBCHEM-ZINC03870971

 MMsINC code: MMs03080079
Type: Ionized
Formula: C7H10N3O4-
SMILES:   OC1C([O-])C([n+]2[nH]ncc2C1O)C[O-]
InChI:   InChI=1/C7H9N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,12,14H,2H2/q-2/p+1/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=43.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: 1.181  SlogP: -1.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182974  Sterimol/B1: 2.70407  Sterimol/B2: 3.13928  Sterimol/B3: 3.17883
  Sterimol/B4: 6.96999  Sterimol/L: 10.1493 
 
 Surface and Volume Properties
  Accessible surface: 347.109  Positive charged surface: 206.916  Negative charged surface: 140.194  Volume: 163.75
  Hydrophobic surface: 151.54  Hydrophilic surface: 195.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03080078
PUBCHEM-ZINC03870971