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CHEMBRIDGE-ZINC04841223

 MMsINC code: MMs00798398
Type: Neutral
Formula: C17H13N3O4
SMILES:   o1nc(nc1-c1ccc(OCC=C)cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H13N3O4/c1-2-11-23-15-9-5-13(6-10-15)17-18-16(19-24-17)12-3-7-14(8-4-12)20(21)22/h2-10H,1,11H2

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Potential Energy
Epot(MMFF94)=105.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -7.37441  SlogP: 3.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00470691  Sterimol/B1: 2.11373  Sterimol/B2: 2.96158  Sterimol/B3: 3.10704
  Sterimol/B4: 6.26465  Sterimol/L: 20.8827 
 
 Surface and Volume Properties
  Accessible surface: 579.915  Positive charged surface: 270.531  Negative charged surface: 309.384  Volume: 291.875
  Hydrophobic surface: 379.805  Hydrophilic surface: 200.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.