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ASINEX-ZINC04499175

 MMsINC code: MMs00343694
Type: Neutral
Formula: C19H15N3O7
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C/1\C(=NN(C\1=O)c1cc(ccc1)C(
O)=O)C
InChI:   InChI=1/C19H15N3O7/c1-10-14(6-11-7-15(22(27)28)17(23)16(8-11)29-2)18(24)21(20-10)13-5-3-4-12(9-13)19(25)26/h3-9,23H,1-2H3,(H,25,26)/b14-6-

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Potential Energy
Epot(MMFF94)=144.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.343 g/mol  logS: -4.90659  SlogP: 2.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544276  Sterimol/B1: 2.02036  Sterimol/B2: 3.14222  Sterimol/B3: 4.74795
  Sterimol/B4: 9.90991  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 628.717  Positive charged surface: 363.279  Negative charged surface: 265.438  Volume: 339
  Hydrophobic surface: 377.794  Hydrophilic surface: 250.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00343695
ASINEX-ZINC04499175