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PUBCHEM-ZINC03068835

 MMsINC code: MMs02989028
Type: Neutral
Formula: C25H17N3O4
SMILES:   o1c(ccc1\C=N\c1ccc(cc1)-c1oc2c(n1)cc(cc2)C)-c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C25H17N3O4/c1-16-2-12-24-22(14-16)27-25(32-24)18-3-7-19(8-4-18)26-15-21-11-13-23(31-21)17-5-9-20(10-6-17)28(29)30/h2-15H,1H3/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.428 g/mol  logS: -10.0362  SlogP: 6.72202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010145  Sterimol/B1: 2.46448  Sterimol/B2: 3.55539  Sterimol/B3: 4.60712
  Sterimol/B4: 5.55707  Sterimol/L: 25.4875 
 
 Surface and Volume Properties
  Accessible surface: 736.211  Positive charged surface: 371.924  Negative charged surface: 364.286  Volume: 393.625
  Hydrophobic surface: 586.257  Hydrophilic surface: 149.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.