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PUBCHEM-ZINC06116363

 MMsINC code: MMs03545301
Type: Neutral
Formula: C10H10N2O3
SMILES:   OC(=O)C(=O)C(C(N)=N)c1ccccc1
InChI:   InChI=1/C10H10N2O3/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7H,(H3,11,12)(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=51.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -2.10098  SlogP: 0.35987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215189  Sterimol/B1: 3.51697  Sterimol/B2: 3.70204  Sterimol/B3: 3.86262
  Sterimol/B4: 4.72695  Sterimol/L: 11.6773 
 
 Surface and Volume Properties
  Accessible surface: 393.811  Positive charged surface: 226.608  Negative charged surface: 167.203  Volume: 185.25
  Hydrophobic surface: 179.308  Hydrophilic surface: 214.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03545302
PUBCHEM-ZINC06116363