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IBS-ZINC05460568

 MMsINC code: MMs01950609
Type: Neutral
Formula: C21H19N6+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N\N=C\c1cccnc1)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C21H18N6/c1-3-16-14(2)17(11-22)20-25-18-8-4-5-9-19(18)27(20)21(16)26-24-13-15-7-6-10-23-12-15/h4-10,12-13,26H,3H2,1-2H3/p+1/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.425 g/mol  logS: -4.34547  SlogP: 3.36338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421546  Sterimol/B1: 2.51845  Sterimol/B2: 2.78342  Sterimol/B3: 3.62001
  Sterimol/B4: 9.8809  Sterimol/L: 16.6393 
 
 Surface and Volume Properties
  Accessible surface: 612.654  Positive charged surface: 384.509  Negative charged surface: 228.145  Volume: 353.375
  Hydrophobic surface: 438.288  Hydrophilic surface: 174.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01950610
IBS-ZINC05460568