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CHEMBRIDGE-ZINC04841470

 MMsINC code: MMs00798676
Type: Neutral
Formula: C17H13N3O4
SMILES:   o1nc(nc1-c1cc(OCC=C)ccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H13N3O4/c1-2-9-23-15-8-4-6-13(11-15)17-18-16(19-24-17)12-5-3-7-14(10-12)20(21)22/h2-8,10-11H,1,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9171 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: 0.00498986  Sterimol/B1: 2.16119  Sterimol/B2: 3.10179  Sterimol/B3: 3.63879
  Sterimol/B4: 6.06085  Sterimol/L: 20.2791 
 
 Surface and Volume Properties
  Accessible surface: 579.267  Positive charged surface: 270.468  Negative charged surface: 308.799  Volume: 291.25
  Hydrophobic surface: 378.431  Hydrophilic surface: 200.836
 
 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.