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NANOSIN-ZINC01505893

 MMsINC code: MMs02195013
Type: Neutral
Formula: C21H13N3O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C21H13N3O5/c25-19(13-5-9-16(10-6-13)24(28)29)22-14-7-11-15(12-8-14)23-20(26)17-3-1-2-4-18(17)21(23)27/h1-12H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.351 g/mol  logS: -6.51881  SlogP: 3.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00652564  Sterimol/B1: 2.55926  Sterimol/B2: 2.7182  Sterimol/B3: 3.70844
  Sterimol/B4: 4.45157  Sterimol/L: 21.6221 
 
 Surface and Volume Properties
  Accessible surface: 618.838  Positive charged surface: 279.262  Negative charged surface: 339.576  Volume: 335.5
  Hydrophobic surface: 429.997  Hydrophilic surface: 188.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.