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NANOSIN-ZINC01501561

 MMsINC code: MMs02194380
Type: Neutral
Formula: C24H17N3O4
SMILES:   Oc1ccc2c(ccc([N+](=O)[O-])c2)c1\C=N\c1cc(NC(=O)c2ccccc2)ccc1
InChI:   InChI=1/C24H17N3O4/c28-23-12-9-17-13-20(27(30)31)10-11-21(17)22(23)15-25-18-7-4-8-19(14-18)26-24(29)16-5-2-1-3-6-16/h1-15,28H,(H,26,29)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.417 g/mol  logS: -7.58577  SlogP: 5.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527558  Sterimol/B1: 3.14218  Sterimol/B2: 3.57884  Sterimol/B3: 4.8223
  Sterimol/B4: 7.62091  Sterimol/L: 21.2374 
 
 Surface and Volume Properties
  Accessible surface: 679.39  Positive charged surface: 330.198  Negative charged surface: 338.363  Volume: 377.875
  Hydrophobic surface: 511.908  Hydrophilic surface: 167.482
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.