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ASINEX-ZINC04454009

 MMsINC code: MMs00337984
Type: Tautomer
Formula: C20H16N4
SMILES:   [nH]1c2c(cccc2)c(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c1C
InChI:   InChI=1/C20H16N4/c1-12-7-8-18-19(9-12)24-20(23-18)14(11-21)10-16-13(2)22-17-6-4-3-5-15(16)17/h3-10,22H,1-2H3,(H,23,24)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -5.34785  SlogP: 4.72522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363851  Sterimol/B1: 2.5419  Sterimol/B2: 3.69722  Sterimol/B3: 4.14441
  Sterimol/B4: 6.39751  Sterimol/L: 17.3262 
 
 Surface and Volume Properties
  Accessible surface: 573.99  Positive charged surface: 318.497  Negative charged surface: 250.617  Volume: 311.125
  Hydrophobic surface: 461.192  Hydrophilic surface: 112.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00337983
ASINEX-ZINC04454009