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NCID-ZINC04804172

 MMsINC code: MMs02408467
Type: Neutral
Formula: C23H16N4O4
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H16N4O4/c28-22-20(23(29)24-16-7-2-1-3-8-16)14-15-6-4-5-9-19(15)21(22)26-25-17-10-12-18(13-11-17)27(30)31/h1-14,28H,(H,24,29)/b26-25+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.405 g/mol  logS: -7.55383  SlogP: 6.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785316  Sterimol/B1: 2.67674  Sterimol/B2: 2.79735  Sterimol/B3: 2.84896
  Sterimol/B4: 10.4331  Sterimol/L: 19.997 
 
 Surface and Volume Properties
  Accessible surface: 666.065  Positive charged surface: 318.225  Negative charged surface: 339.471  Volume: 368.75
  Hydrophobic surface: 525.855  Hydrophilic surface: 140.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.