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CHEMBRIDGE-ZINC04978068

 MMsINC code: MMs00816893
Type: Neutral
Formula: C18H14N4O4
SMILES:   O(CC)c1cc(cc([N+](=O)[O-])c1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H14N4O4/c1-2-26-16-9-11(8-15(17(16)23)22(24)25)7-12(10-19)18-20-13-5-3-4-6-14(13)21-18/h3-9,23H,2H2,1H3,(H,20,21)/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -5.07651  SlogP: 3.63958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153522  Sterimol/B1: 2.15526  Sterimol/B2: 4.71681  Sterimol/B3: 6.27426
  Sterimol/B4: 7.30186  Sterimol/L: 15.1394 
 
 Surface and Volume Properties
  Accessible surface: 575.404  Positive charged surface: 312.308  Negative charged surface: 263.097  Volume: 312
  Hydrophobic surface: 343.367  Hydrophilic surface: 232.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.