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MMsINC code: MMs00329341

Type: Neutral
Formula: C₁₅H₁₇N₄+

SMILES:

[nH+]1c2cc(NCc3ccncc3)ccc2n(C)c1C

InChI:

InChI=1/C15H16N4/c1-11-18-14-9-13(3-4-15(14)19(11)2)17-10-12-5-7-16-8-6-12/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)=44.831 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -1.97271	SlogP: 2.93352	Reactive groups: 0

Topological Properties
Globularity: 0.0454475	Sterimol/B1: 2.56156	Sterimol/B2: 3.63867	Sterimol/B3: 3.65465
Sterimol/B4: 5.70525	Sterimol/L: 15.9662

Surface and Volume Properties
Accessible surface: 516.725	Positive charged surface: 390.868	Negative charged surface: 125.858	Volume: 261.75
Hydrophobic surface: 411.685	Hydrophilic surface: 105.04

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

MMs00329342
ASINEX-ZINC04384587