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IBS-ZINC04321441

 MMsINC code: MMs01884648
Type: Neutral
Formula: C14H12N4
SMILES:   n1c2n(c3c(c2cc(C#N)c1N)cccc3)CC
InChI:   InChI=1/C14H12N4/c1-2-18-12-6-4-3-5-10(12)11-7-9(8-15)13(16)17-14(11)18/h3-7H,2H2,1H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -4.57723  SlogP: 2.92968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384061  Sterimol/B1: 2.04585  Sterimol/B2: 2.5397  Sterimol/B3: 3.40196
  Sterimol/B4: 7.93553  Sterimol/L: 13.2824 
 
 Surface and Volume Properties
  Accessible surface: 454.898  Positive charged surface: 269.795  Negative charged surface: 173.451  Volume: 231.375
  Hydrophobic surface: 285.288  Hydrophilic surface: 169.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01884649
IBS-ZINC04321441