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IBS-ZINC05197739

 MMsINC code: MMs01928834
Type: Neutral
Formula: C23H19N3O4
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1cccc
c1
InChI:   InChI=1/C23H19N3O4/c1-15-22(17-5-3-2-4-6-17)23(25-24-15)20-12-11-19(13-21(20)27)30-14-16-7-9-18(10-8-16)26(28)29/h2-13,27H,14H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=125.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -7.20243  SlogP: 5.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532784  Sterimol/B1: 3.21018  Sterimol/B2: 3.9967  Sterimol/B3: 4.51062
  Sterimol/B4: 6.58942  Sterimol/L: 20.0934 
 
 Surface and Volume Properties
  Accessible surface: 671.917  Positive charged surface: 361.973  Negative charged surface: 309.944  Volume: 373.25
  Hydrophobic surface: 477.671  Hydrophilic surface: 194.246
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.