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ASINEX-ZINC04892523

 MMsINC code: MMs00396430
Type: Neutral
Formula: C15H11N3O4
SMILES:   o1cccc1\C=C\1/C(=NN(C/1=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H11N3O4/c1-10-14(9-13-3-2-8-22-13)15(19)17(16-10)11-4-6-12(7-5-11)18(20)21/h2-9H,1H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -5.00033  SlogP: 2.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010824  Sterimol/B1: 2.48627  Sterimol/B2: 2.5608  Sterimol/B3: 2.60987
  Sterimol/B4: 5.79119  Sterimol/L: 17.2417 
 
 Surface and Volume Properties
  Accessible surface: 500.052  Positive charged surface: 231.255  Negative charged surface: 268.797  Volume: 261.625
  Hydrophobic surface: 362.138  Hydrophilic surface: 137.914
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.