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PUBCHEM-ZINC02950390

 MMsINC code: MMs02965372
Type: Neutral
Formula: C24H17ClN4O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc
2)cc1
InChI:   InChI=1/C24H17ClN4O5/c1-14-21(22(28-34-14)19-4-2-3-5-20(19)25)24(31)27-17-10-8-16(9-11-17)26-23(30)15-6-12-18(13-7-15)29(32)33/h2-13H,1H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.876 g/mol  logS: -8.2043  SlogP: 5.71622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570803  Sterimol/B1: 2.15465  Sterimol/B2: 3.70839  Sterimol/B3: 4.18361
  Sterimol/B4: 10.3774  Sterimol/L: 21.0794 
 
 Surface and Volume Properties
  Accessible surface: 733.793  Positive charged surface: 312.574  Negative charged surface: 421.219  Volume: 412
  Hydrophobic surface: 567.485  Hydrophilic surface: 166.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.