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CHEMSTAR-ZINC04082502

 MMsINC code: MMs01100676
Type: Neutral
Formula: C21H18N4O5
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc(cc1OC)\C=N\Nc1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H18N4O5/c1-14-3-6-16(7-4-14)21(26)30-18-9-5-15(11-19(18)29-2)12-23-24-20-10-8-17(13-22-20)25(27)28/h3-13H,1-2H3,(H,22,24)/b23-12+

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Potential Energy
Epot(MMFF94)=139.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.398 g/mol  logS: -5.48862  SlogP: 3.97202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209693  Sterimol/B1: 3.48901  Sterimol/B2: 3.92851  Sterimol/B3: 3.95835
  Sterimol/B4: 8.25865  Sterimol/L: 22.7376 
 
 Surface and Volume Properties
  Accessible surface: 709.049  Positive charged surface: 421.66  Negative charged surface: 287.39  Volume: 368.75
  Hydrophobic surface: 531.465  Hydrophilic surface: 177.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.