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CHEMSTAR-ZINC04108678

 MMsINC code: MMs01103285
Type: Neutral
Formula: C18H20N6+2
SMILES:   [nH+]1c2c(n(C(C)C)c1\C=N\Nc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C18H18N6/c1-12(2)24-16-10-6-5-9-15(16)20-17(24)11-19-23-18-21-13-7-3-4-8-14(13)22-18/h3-12H,1-2H3,(H2,21,22,23)/p+2/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.4 g/mol  logS: -4.77952  SlogP: 2.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225829  Sterimol/B1: 2.36984  Sterimol/B2: 2.46292  Sterimol/B3: 4.91326
  Sterimol/B4: 8.30954  Sterimol/L: 18.3186 
 
 Surface and Volume Properties
  Accessible surface: 604.825  Positive charged surface: 399.126  Negative charged surface: 205.699  Volume: 321.625
  Hydrophobic surface: 413.499  Hydrophilic surface: 191.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01103286
CHEMSTAR-ZINC04108678