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CHEMBRIDGE-ZINC03001685

 MMsINC code: MMs00750142
Type: Neutral
Formula: C15H12N2O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1C)C(O)=O
InChI:   InChI=1/C15H12N2O5/c1-9-7-10(15(19)20)5-6-12(9)16-8-11-3-2-4-13(14(11)18)17(21)22/h2-8,18H,1H3,(H,19,20)/b16-8+

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Potential Energy
Epot(MMFF94)=89.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -3.86777  SlogP: 3.05762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459438  Sterimol/B1: 2.22162  Sterimol/B2: 2.26357  Sterimol/B3: 4.10939
  Sterimol/B4: 6.51175  Sterimol/L: 16.3325 
 
 Surface and Volume Properties
  Accessible surface: 521.385  Positive charged surface: 275.22  Negative charged surface: 246.165  Volume: 262.875
  Hydrophobic surface: 313.139  Hydrophilic surface: 208.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00750143
CHEMBRIDGE-ZINC03001685