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IFLAB-ZINC00952036

 MMsINC code: MMs01981918
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-/m0/s1

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Potential Energy
Epot(MMFF94)=123.349 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: 0.157753  Sterimol/B1: 2.10004  Sterimol/B2: 2.40685  Sterimol/B3: 6.80051
  Sterimol/B4: 9.009  Sterimol/L: 15.0337 
 
 Surface and Volume Properties
  Accessible surface: 593.084  Positive charged surface: 343.309  Negative charged surface: 249.775  Volume: 330.375
  Hydrophobic surface: 478.706  Hydrophilic surface: 114.378
 
 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.