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ENAMINE-ZINC06648095

 MMsINC code: MMs01689813
Type: Neutral
Formula: C23H20N7+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1cn(nc1-c1cccnc1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H19N7/c1-2-7-17(8-3-1)15-30-16-19(22(29-30)18-9-6-12-24-13-18)14-25-28-23-26-20-10-4-5-11-21(20)27-23/h1-14,16H,15H2,(H2,26,27,28)/p+1/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.462 g/mol  logS: -5.23895  SlogP: 4.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581071  Sterimol/B1: 2.41971  Sterimol/B2: 4.28965  Sterimol/B3: 5.65897
  Sterimol/B4: 5.85482  Sterimol/L: 19.16 
 
 Surface and Volume Properties
  Accessible surface: 664.598  Positive charged surface: 429.434  Negative charged surface: 235.164  Volume: 386.25
  Hydrophobic surface: 518.385  Hydrophilic surface: 146.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01689814
ENAMINE-ZINC06648095