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IBS-ZINC05455813

 MMsINC code: MMs01949906
Type: Neutral
Formula: C19H19N6+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1c(n(nc1C)-c1ccccc1)C)cccc2
InChI:   InChI=1/C19H18N6/c1-13-16(14(2)25(24-13)15-8-4-3-5-9-15)12-20-23-19-21-17-10-6-7-11-18(17)22-19/h3-12H,1-2H3,(H2,21,22,23)/p+1/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.403 g/mol  logS: -4.78465  SlogP: 3.23054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00572872  Sterimol/B1: 2.48934  Sterimol/B2: 2.57165  Sterimol/B3: 2.60578
  Sterimol/B4: 6.42146  Sterimol/L: 20.5389 
 
 Surface and Volume Properties
  Accessible surface: 615.124  Positive charged surface: 381.697  Negative charged surface: 233.427  Volume: 328.5
  Hydrophobic surface: 488.411  Hydrophilic surface: 126.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01949907
IBS-ZINC05455813