MMsINC Database Search


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MMsINC code: MMs01889663

Type: Neutral
Formula: C₁₉H₁₆N₃+

SMILES:

[nH+]1c2ncccc2[nH]c1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N3/c1-3-8-14(9-4-1)17(15-10-5-2-6-11-15)19-21-16-12-7-13-20-18(16)22-19/h1-13,17H,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7725 kcal/mol

Physical Properties
Molecular Weight: 286.358 g/mol	logS: -5.03632	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.157418	Sterimol/B1: 2.42646	Sterimol/B2: 3.43508	Sterimol/B3: 4.37159
Sterimol/B4: 9.68694	Sterimol/L: 12.932

Surface and Volume Properties
Accessible surface: 541.18	Positive charged surface: 333.131	Negative charged surface: 208.049	Volume: 293.5
Hydrophobic surface: 470.575	Hydrophilic surface: 70.605

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

MMs01889664
IBS-ZINC04728811