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CHEMBRIDGE-ZINC01109891

 MMsINC code: MMs00661484
Type: Neutral
Formula: C19H17N3O5
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])-c1nn(cc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C19H17N3O5/c1-3-27-19(23)15-12-21(14-7-5-4-6-8-14)20-18(15)13-9-10-17(26-2)16(11-13)22(24)25/h4-12H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=111.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -5.48352  SlogP: 3.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318643  Sterimol/B1: 2.40721  Sterimol/B2: 3.23453  Sterimol/B3: 3.58415
  Sterimol/B4: 11.7563  Sterimol/L: 17.2997 
 
 Surface and Volume Properties
  Accessible surface: 629.515  Positive charged surface: 359.659  Negative charged surface: 269.856  Volume: 335.75
  Hydrophobic surface: 473.1  Hydrophilic surface: 156.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.