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ASINEX-ZINC04696776

 MMsINC code: MMs00360520
Type: Neutral
Formula: C21H15N3O3
SMILES:   o1c2nc(nc(c2cc1C)\C=C\c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C21H15N3O3/c1-14-13-18-19(12-9-15-7-10-17(11-8-15)24(25)26)22-20(23-21(18)27-14)16-5-3-2-4-6-16/h2-13H,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -8.68705  SlogP: 5.27682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00237972  Sterimol/B1: 1.969  Sterimol/B2: 2.10008  Sterimol/B3: 2.51207
  Sterimol/B4: 11.9772  Sterimol/L: 17.8769 
 
 Surface and Volume Properties
  Accessible surface: 625.202  Positive charged surface: 283.182  Negative charged surface: 330.67  Volume: 333.75
  Hydrophobic surface: 484.632  Hydrophilic surface: 140.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.