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CHEMSTAR-ZINC04099340

 MMsINC code: MMs01102346
Type: Neutral
Formula: C20H15N3O4
SMILES:   Oc1cc(ccc1)\C=N\c1ccc(\N=C\c2cc(O)ccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C20H15N3O4/c24-17-5-1-3-14(9-17)12-21-16-7-8-19(20(11-16)23(26)27)22-13-15-4-2-6-18(25)10-15/h1-13,24-25H/b21-12+,22-13+

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Potential Energy
Epot(MMFF94)=94.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.357 g/mol  logS: -5.30069  SlogP: 4.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135285  Sterimol/B1: 2.58828  Sterimol/B2: 3.5718  Sterimol/B3: 4.82388
  Sterimol/B4: 5.50057  Sterimol/L: 20.4056 
 
 Surface and Volume Properties
  Accessible surface: 635.197  Positive charged surface: 347.882  Negative charged surface: 287.315  Volume: 332.125
  Hydrophobic surface: 434.025  Hydrophilic surface: 201.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.