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MMsINC code: MMs00871979

Type: Neutral
Formula: C₁₅H₁₇N₄+

SMILES:

[nH+]1c2cc(NCc3ncccc3)ccc2n(C)c1C

InChI:

InChI=1/C15H16N4/c1-11-18-14-9-12(6-7-15(14)19(11)2)17-10-13-5-3-4-8-16-13/h3-9,17H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2453 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -2.12563	SlogP: 2.93352	Reactive groups: 0

Topological Properties
Globularity: 0.00730761	Sterimol/B1: 2.43501	Sterimol/B2: 2.47511	Sterimol/B3: 2.75395
Sterimol/B4: 5.68581	Sterimol/L: 16.4735

Surface and Volume Properties
Accessible surface: 515.7	Positive charged surface: 377.067	Negative charged surface: 138.634	Volume: 262.875
Hydrophobic surface: 424.421	Hydrophilic surface: 91.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00871980
CHEMDIV-ZINC02219285