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CHEMSTAR-ZINC00725170

 MMsINC code: MMs01076369
Type: Neutral
Formula: C22H15N3O5
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc(ccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H15N3O5/c1-13-5-2-3-8-19(13)23-20(26)14-6-4-7-15(11-14)24-21(27)17-10-9-16(25(29)30)12-18(17)22(24)28/h2-12H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=133.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.378 g/mol  logS: -6.67928  SlogP: 3.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790983  Sterimol/B1: 2.23289  Sterimol/B2: 3.45789  Sterimol/B3: 4.0541
  Sterimol/B4: 6.5385  Sterimol/L: 20.4997 
 
 Surface and Volume Properties
  Accessible surface: 634.595  Positive charged surface: 295.199  Negative charged surface: 339.397  Volume: 351.625
  Hydrophobic surface: 454.908  Hydrophilic surface: 179.687
 
 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.