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NCID-ZINC01704361

 MMsINC code: MMs02333185
Type: Neutral
Formula: C12H6N4
SMILES:   n1nc2c3c4c1cccc4nnc3ccc2
InChI:   InChI=1/C12H6N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.208 g/mol  logS: -3.81458  SlogP: 2.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22438e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 4.23337
  Sterimol/B4: 4.23422  Sterimol/L: 12.0091 
 
 Surface and Volume Properties
  Accessible surface: 366.163  Positive charged surface: 162.3  Negative charged surface: 192.792  Volume: 182.375
  Hydrophobic surface: 250.985  Hydrophilic surface: 115.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.