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PUBCHEM-ZINC05126182

 MMsINC code: MMs03205852
Type: Neutral
Formula: C23H17N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)-c1ccc(cc1)-c1c
cccc1
InChI:   InChI=1/C23H17N5O3/c29-23(27-24-15-16-6-12-20(13-7-16)28(30)31)22-14-21(25-26-22)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-15H,(H,25,26)(H,27,29)/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.421 g/mol  logS: -7.7389  SlogP: 4.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40514e-07  Sterimol/B1: 2.09831  Sterimol/B2: 2.10314  Sterimol/B3: 3.599
  Sterimol/B4: 4.74156  Sterimol/L: 25.952 
 
 Surface and Volume Properties
  Accessible surface: 707.052  Positive charged surface: 318.766  Negative charged surface: 377.215  Volume: 379.5
  Hydrophobic surface: 485.997  Hydrophilic surface: 221.055
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.