MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00095819

Type: Neutral
Formula: C₁₉H₁₇N₄+

SMILES:

[nH+]1c2cc(N)ccc2n(c1-c1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C19H16N4/c20-14-8-6-13(7-9-14)19-22-17-12-15(21)10-11-18(17)23(19)16-4-2-1-3-5-16/h1-12H,20-21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2156 kcal/mol

Physical Properties
Molecular Weight: 301.373 g/mol	logS: -5.62548	SlogP: 3.276	Reactive groups: 0

Topological Properties
Globularity: 0.0700268	Sterimol/B1: 2.46552	Sterimol/B2: 3.00057	Sterimol/B3: 3.85059
Sterimol/B4: 8.69322	Sterimol/L: 15.4262

Surface and Volume Properties
Accessible surface: 551.531	Positive charged surface: 362.55	Negative charged surface: 188.981	Volume: 300.875
Hydrophobic surface: 388.335	Hydrophilic surface: 163.196

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00095820
ASINEX-ZINC00236214