MMsINC Database Search


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

MMsINC code: MMs01740593

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1c2c(n(C)c1\C=N\c1ccccc1)cccc2

InChI:

InChI=1/C15H13N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h2-11H,1H3/p+1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5568 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -3.43076	SlogP: 3.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0562343	Sterimol/B1: 2.07016	Sterimol/B2: 3.63377	Sterimol/B3: 3.63826
Sterimol/B4: 6.87548	Sterimol/L: 15.9276

Surface and Volume Properties
Accessible surface: 486.733	Positive charged surface: 318.118	Negative charged surface: 168.616	Volume: 247.75
Hydrophobic surface: 402.466	Hydrophilic surface: 84.267

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01740594
IBS-ZINC00499680