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CHEMBRIDGE-ZINC04006092

 MMsINC code: MMs00758532
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C1N(C(Cc2ccc([N+](=O)[O-])cc2)C(=O)NCC=C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H17N3O5/c1-2-11-21-18(24)17(12-13-7-9-14(10-8-13)23(27)28)22-19(25)15-5-3-4-6-16(15)20(22)26/h2-10,17H,1,11-12H2,(H,21,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -5.22313  SlogP: 2.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956778  Sterimol/B1: 3.04637  Sterimol/B2: 4.64102  Sterimol/B3: 5.91515
  Sterimol/B4: 7.44934  Sterimol/L: 15.6135 
 
 Surface and Volume Properties
  Accessible surface: 618.255  Positive charged surface: 297.326  Negative charged surface: 320.929  Volume: 342
  Hydrophobic surface: 388.636  Hydrophilic surface: 229.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.