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IBS-ZINC04350592

 MMsINC code: MMs01885473
Type: Neutral
Formula: C12H8N4
SMILES:   [nH]1c2c(c3c1cccc3)cnc(N)c2C#N
InChI:   InChI=1/C12H8N4/c13-5-8-11-9(6-15-12(8)14)7-3-1-2-4-10(7)16-11/h1-4,6,16H,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.224 g/mol  logS: -2.64639  SlogP: 2.16998  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22171e-07  Sterimol/B1: 2.09719  Sterimol/B2: 2.09815  Sterimol/B3: 3.49509
  Sterimol/B4: 5.66578  Sterimol/L: 12.5666 
 
 Surface and Volume Properties
  Accessible surface: 403.127  Positive charged surface: 223.133  Negative charged surface: 169.138  Volume: 196.625
  Hydrophobic surface: 233.032  Hydrophilic surface: 170.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01885474
IBS-ZINC04350592