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ASINEX-ZINC00111487

 MMsINC code: MMs00076691
Type: Neutral
Formula: C17H19N5+2
SMILES:   [nH+]1c2c(n(C)c1CNc1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C17H17N5/c1-21-14-9-5-3-7-12(14)19-16(21)11-18-17-20-13-8-4-6-10-15(13)22(17)2/h3-10H,11H2,1-2H3,(H,18,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -3.96144  SlogP: 2.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802722  Sterimol/B1: 2.24665  Sterimol/B2: 3.88351  Sterimol/B3: 4.77554
  Sterimol/B4: 6.24739  Sterimol/L: 17.5303 
 
 Surface and Volume Properties
  Accessible surface: 556.851  Positive charged surface: 406.026  Negative charged surface: 150.824  Volume: 295
  Hydrophobic surface: 417.461  Hydrophilic surface: 139.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00076692
ASINEX-ZINC00111487