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IBS-ZINC04816003

 MMsINC code: MMs01898144
Type: Neutral
Formula: C17H19N4+
SMILES:   [nH+]1c2c(n(CC)c1N=Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-4-21-16-8-6-5-7-14(16)18-17(21)20-19-15-11-12(2)9-10-13(15)3/h5-11H,4H2,1-3H3/p+1/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -5.13034  SlogP: 4.77394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151864  Sterimol/B1: 2.4799  Sterimol/B2: 4.55056  Sterimol/B3: 4.97117
  Sterimol/B4: 7.60061  Sterimol/L: 15.6837 
 
 Surface and Volume Properties
  Accessible surface: 549.447  Positive charged surface: 355.205  Negative charged surface: 194.242  Volume: 290.75
  Hydrophobic surface: 477.462  Hydrophilic surface: 71.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01898145
IBS-ZINC04816003