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NCID-ZINC04830754

 MMsINC code: MMs02410837
Type: Neutral
Formula: C26H16N4O6
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3[N+](=O)[O-])c(Nc2ccc(N=Nc3cccc
c3)cc2)cc1
InChI:   InChI=1/C26H16N4O6/c31-19-12-10-17(27-14-6-8-16(9-7-14)29-28-15-4-2-1-3-5-15)21-23(19)26(34)24-20(32)13-11-18(30(35)36)22(24)25(21)33/h1-13,27,31-32H/b29-28+

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Potential Energy
Epot(MMFF94)=160.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.436 g/mol  logS: -7.46445  SlogP: 5.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140773  Sterimol/B1: 3.52586  Sterimol/B2: 5.34488  Sterimol/B3: 6.27848
  Sterimol/B4: 6.83941  Sterimol/L: 17.9066 
 
 Surface and Volume Properties
  Accessible surface: 710.379  Positive charged surface: 374.332  Negative charged surface: 336.046  Volume: 411.375
  Hydrophobic surface: 519.443  Hydrophilic surface: 190.936
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.