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PUBCHEM-ZINC05594047

 MMsINC code: MMs03317572
Type: Neutral
Formula: C23H19N5O3
SMILES:   O1N=C(CC1c1ccc([N+](=O)[O-])cc1)c1ccc(NCc2[nH]c3c(n2)cccc3)c
c1
InChI:   InChI=1/C23H19N5O3/c29-28(30)18-11-7-16(8-12-18)22-13-21(27-31-22)15-5-9-17(10-6-15)24-14-23-25-19-3-1-2-4-20(19)26-23/h1-12,22,24H,13-14H2,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -6.32211  SlogP: 5.3108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305919  Sterimol/B1: 3.10576  Sterimol/B2: 3.35116  Sterimol/B3: 4.18988
  Sterimol/B4: 5.01339  Sterimol/L: 24.1062 
 
 Surface and Volume Properties
  Accessible surface: 706.811  Positive charged surface: 365.957  Negative charged surface: 340.855  Volume: 382.625
  Hydrophobic surface: 511.731  Hydrophilic surface: 195.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.