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PUBCHEM-ZINC05422755

 MMsINC code: MMs03264868
Type: Neutral
Formula: C20H15N3O7
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)c([N+](=O)[O-])c(O)cc3)C2=O)C(O)(
CC)C1=O
InChI:   InChI=1/C20H15N3O7/c1-2-20(27)12-6-14-16-9(7-22(14)18(25)11(12)8-30-19(20)26)5-10-13(21-16)3-4-15(24)17(10)23(28)29/h3-6,24,27H,2,7-8H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=124.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.354 g/mol  logS: -4.84582  SlogP: 1.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288014  Sterimol/B1: 2.45259  Sterimol/B2: 2.54064  Sterimol/B3: 4.01403
  Sterimol/B4: 7.7226  Sterimol/L: 16.6764 
 
 Surface and Volume Properties
  Accessible surface: 596.56  Positive charged surface: 317.105  Negative charged surface: 274.294  Volume: 336.375
  Hydrophobic surface: 298.926  Hydrophilic surface: 297.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.