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ASINEX-ZINC00850464

 MMsINC code: MMs00192235
Type: Neutral
Formula: C19H17N3O7
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CCN1C(=O)c2c(cccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C19H17N3O7/c1-28-11-6-7-15(29-2)13(10-11)20-16(23)8-9-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-7,10H,8-9H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=97.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.359 g/mol  logS: -4.70407  SlogP: 2.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438557  Sterimol/B1: 2.54212  Sterimol/B2: 3.78545  Sterimol/B3: 4.47198
  Sterimol/B4: 8.82491  Sterimol/L: 18.4972 
 
 Surface and Volume Properties
  Accessible surface: 643.369  Positive charged surface: 404.914  Negative charged surface: 238.455  Volume: 344.125
  Hydrophobic surface: 449.71  Hydrophilic surface: 193.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.