MMsINC Database Search


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

MMsINC code: MMs00122401

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1N)cccc2

InChI:

InChI=1/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.10271 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.82619	SlogP: 2.54667	Reactive groups: 0

Topological Properties
Globularity: 0.0244771	Sterimol/B1: 2.59712	Sterimol/B2: 2.90851	Sterimol/B3: 4.24415
Sterimol/B4: 5.90904	Sterimol/L: 14.6684

Surface and Volume Properties
Accessible surface: 479.362	Positive charged surface: 303.759	Negative charged surface: 175.603	Volume: 246.375
Hydrophobic surface: 370.937	Hydrophilic surface: 108.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00122402
ASINEX-ZINC00350159