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CHEMBLOCK-ZINC01430183

 MMsINC code: MMs00523315
Type: Neutral
Formula: C19H19N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1c3c(n(C)c1C)cccc3)N)cccc2
InChI:   InChI=1/C19H18N6/c1-11-16(12-7-3-5-9-14(12)24(11)2)17-22-18(20)23-19-21-13-8-4-6-10-15(13)25(17)19/h3-10,17H,1-2H3,(H3,20,21,22,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.403 g/mol  logS: -4.81478  SlogP: 2.80652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438087  Sterimol/B1: 2.0346  Sterimol/B2: 5.15569  Sterimol/B3: 6.91274
  Sterimol/B4: 8.36662  Sterimol/L: 12.6721 
 
 Surface and Volume Properties
  Accessible surface: 556.482  Positive charged surface: 375.891  Negative charged surface: 178.717  Volume: 322.25
  Hydrophobic surface: 403.933  Hydrophilic surface: 152.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00523316
CHEMBLOCK-ZINC01430183