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CHEMBRIDGE-ZINC01195969

 MMsINC code: MMs00685608
Type: Neutral
Formula: C26H20N6O
SMILES:   O=C1Nc2c(cccc2)C12C1C(=CCN(C1)Cc1ccccc1)C(C#N)C(=N)C2(C#N)C#
N
InChI:   InChI=1/C26H20N6O/c27-12-19-18-10-11-32(13-17-6-2-1-3-7-17)14-21(18)26(25(15-28,16-29)23(19)30)20-8-4-5-9-22(20)31-24(26)33/h1-10,19,21,30H,11,13-14H2,(H,31,33)/b30-23+/t19-,21+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.487 g/mol  logS: -4.80706  SlogP: 3.40802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135145  Sterimol/B1: 4.31458  Sterimol/B2: 4.69698  Sterimol/B3: 5.22267
  Sterimol/B4: 7.76693  Sterimol/L: 16.0345 
 
 Surface and Volume Properties
  Accessible surface: 632.904  Positive charged surface: 323.282  Negative charged surface: 309.622  Volume: 403.75
  Hydrophobic surface: 380.613  Hydrophilic surface: 252.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00685609
CHEMBRIDGE-ZINC01195969