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PUBCHEM-ZINC06416212

 MMsINC code: MMs03717290
Type: Neutral
Formula: C10H9N3O4
SMILES:   OC(=O)c1cc2nn(nc2cc1)C(C(O)=O)C
InChI:   InChI=1/C10H9N3O4/c1-5(9(14)15)13-11-7-3-2-6(10(16)17)4-8(7)12-13/h2-5H,1H3,(H,14,15)(H,16,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.199 g/mol  logS: -1.34312  SlogP: 0.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072379  Sterimol/B1: 2.30175  Sterimol/B2: 3.5002  Sterimol/B3: 4.33945
  Sterimol/B4: 4.94303  Sterimol/L: 14.2608 
 
 Surface and Volume Properties
  Accessible surface: 427.749  Positive charged surface: 241.945  Negative charged surface: 185.805  Volume: 197.25
  Hydrophobic surface: 180.274  Hydrophilic surface: 247.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03717291
PUBCHEM-ZINC06416212