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IFLAB-ZINC00952037

 MMsINC code: MMs01981919
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(C)c1ccc(cc1)C(C[N+](=O)[O-])c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C19H19N3O4/c1-13-18(19(23)22(20-13)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17,23H,12H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=121.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.29007  SlogP: 3.30352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205573  Sterimol/B1: 2.36804  Sterimol/B2: 2.48286  Sterimol/B3: 6.78756
  Sterimol/B4: 8.82376  Sterimol/L: 14.6558 
 
 Surface and Volume Properties
  Accessible surface: 590.615  Positive charged surface: 335.502  Negative charged surface: 255.114  Volume: 327.875
  Hydrophobic surface: 483.639  Hydrophilic surface: 106.976
 
 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.