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CHEMBRIDGE-ZINC04728801

 MMsINC code: MMs00780952
Type: Neutral
Formula: C15H12N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc2[nH]c(nc2cc1)C
InChI:   InChI=1/C15H12N4O3/c1-9-17-13-4-2-11(7-14(13)18-9)16-8-10-6-12(19(21)22)3-5-15(10)20/h2-8,20H,1H3,(H,17,18)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -4.14989  SlogP: 3.23572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236926  Sterimol/B1: 2.46853  Sterimol/B2: 3.56022  Sterimol/B3: 3.98621
  Sterimol/B4: 4.49299  Sterimol/L: 17.94 
 
 Surface and Volume Properties
  Accessible surface: 531.337  Positive charged surface: 283.762  Negative charged surface: 247.575  Volume: 262.875
  Hydrophobic surface: 349.156  Hydrophilic surface: 182.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.