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CHEMBRIDGE-ZINC04841783

 MMsINC code: MMs00799029
Type: Neutral
Formula: C17H13N3O4
SMILES:   o1nc(nc1-c1cc(OCC=C)ccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H13N3O4/c1-2-10-23-15-5-3-4-13(11-15)17-18-16(19-24-17)12-6-8-14(9-7-12)20(21)22/h2-9,11H,1,10H2

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Potential Energy
Epot(MMFF94)=103.259 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: 0.00481702  Sterimol/B1: 2.15679  Sterimol/B2: 3.07176  Sterimol/B3: 3.11315
  Sterimol/B4: 5.75238  Sterimol/L: 20.8765 
 
 Surface and Volume Properties
  Accessible surface: 578.803  Positive charged surface: 271.297  Negative charged surface: 307.505  Volume: 292.25
  Hydrophobic surface: 377.626  Hydrophilic surface: 201.177
 
 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.