MMsINC Database Search


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

MMsINC code: MMs01311957

Type: Neutral
Formula: C₂₀H₁₄N₃O+

SMILES:

[o+]1c2c(cc(-c3[nH]c4c(n3)cccc4)c1N)c1c(cc2)cccc1

InChI:

InChI=1/C20H14N3O/c21-19-15(20-22-16-7-3-4-8-17(16)23-20)11-14-13-6-2-1-5-12(13)9-10-18(14)24-19/h1-11H,21H2,(H,22,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.793 kcal/mol

Physical Properties
Molecular Weight: 312.352 g/mol	logS: -8.11984	SlogP: 4.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0004047	Sterimol/B1: 2.18435	Sterimol/B2: 2.24524	Sterimol/B3: 3.17527
Sterimol/B4: 7.30479	Sterimol/L: 16.8426

Surface and Volume Properties
Accessible surface: 538.639	Positive charged surface: 301.185	Negative charged surface: 220.848	Volume: 295.25
Hydrophobic surface: 436.651	Hydrophilic surface: 101.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.