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ENAMINE-ZINC00943952

 MMsINC code: MMs01236269
Type: Neutral
Formula: C23H17N8+
SMILES:   [nH+]1c2c(n(C)c1-c1c3nc(C#N)c(nc3n(Cc3ccccc3)c1N)C#N)cccc2
InChI:   InChI=1/C23H16N8/c1-30-18-10-6-5-9-15(18)28-22(30)19-20-23(29-17(12-25)16(11-24)27-20)31(21(19)26)13-14-7-3-2-4-8-14/h2-10H,13,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.445 g/mol  logS: -6.51365  SlogP: 3.40357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102711  Sterimol/B1: 2.68465  Sterimol/B2: 5.46704  Sterimol/B3: 6.32543
  Sterimol/B4: 6.87476  Sterimol/L: 15.8477 
 
 Surface and Volume Properties
  Accessible surface: 671.806  Positive charged surface: 396.155  Negative charged surface: 275.651  Volume: 385
  Hydrophobic surface: 399.787  Hydrophilic surface: 272.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01236270
ENAMINE-ZINC00943952