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PUBCHEM-ZINC06116169

 MMsINC code: MMs03545053
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-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1301 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: 0.263053  Sterimol/B1: 3.29527  Sterimol/B2: 3.56456  Sterimol/B3: 3.83777
  Sterimol/B4: 5.49388  Sterimol/L: 11.755 
 
 Surface and Volume Properties
  Accessible surface: 398.351  Positive charged surface: 212.424  Negative charged surface: 185.927  Volume: 187.5
  Hydrophobic surface: 175.894  Hydrophilic surface: 222.457
 
 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


MMs03545054
PUBCHEM-ZINC06116169