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IBS-ZINC04206034

 MMsINC code: MMs01882411
Type: Neutral
Formula: C16H12N6O
SMILES:   Oc1ccccc1\C=N\NC1=Nn2c(nnc2)-c2c1cccc2
InChI:   InChI=1/C16H12N6O/c23-14-8-4-1-5-11(14)9-17-19-15-12-6-2-3-7-13(12)16-20-18-10-22(16)21-15/h1-10,23H,(H,19,21)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.313 g/mol  logS: -4.7099  SlogP: 1.7977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130941  Sterimol/B1: 2.1189  Sterimol/B2: 2.1719  Sterimol/B3: 4.04537
  Sterimol/B4: 6.61913  Sterimol/L: 16.294 
 
 Surface and Volume Properties
  Accessible surface: 532.556  Positive charged surface: 313.266  Negative charged surface: 219.291  Volume: 280
  Hydrophobic surface: 403.534  Hydrophilic surface: 129.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.