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AURORAFEINCHEMIE-ZINC03956827

 MMsINC code: MMs00458561
Type: Neutral
Formula: C14H11N5O2
SMILES:   Oc1ccccc1N=N\C(=N/Nc1ccccc1O)\C#N
InChI:   InChI=1/C14H11N5O2/c15-9-14(18-16-10-5-1-3-7-12(10)20)19-17-11-6-2-4-8-13(11)21/h1-8,16,20-21H/b18-14-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -3.11052  SlogP: 3.13068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469283  Sterimol/B1: 2.26268  Sterimol/B2: 2.39928  Sterimol/B3: 5.31689
  Sterimol/B4: 5.60437  Sterimol/L: 16.1913 
 
 Surface and Volume Properties
  Accessible surface: 531.242  Positive charged surface: 282.895  Negative charged surface: 248.348  Volume: 257.75
  Hydrophobic surface: 332.953  Hydrophilic surface: 198.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.