MMsINC Database Search


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MMsINC code: MMs01741970

Type: Neutral
Formula: C₂₀H₁₆N₃+

SMILES:

[nH+]1c(c([nH]c1-c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3/c1-3-7-15(8-4-1)18-19(16-9-5-2-6-10-16)23-20(22-18)17-11-13-21-14-12-17/h1-14H,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6125 kcal/mol

Physical Properties
Molecular Weight: 298.369 g/mol	logS: -6.18259	SlogP: 4.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0835423	Sterimol/B1: 2.49223	Sterimol/B2: 3.09446	Sterimol/B3: 3.41043
Sterimol/B4: 9.38626	Sterimol/L: 13.7623

Surface and Volume Properties
Accessible surface: 554.936	Positive charged surface: 357.601	Negative charged surface: 197.334	Volume: 310
Hydrophobic surface: 495.728	Hydrophilic surface: 59.208

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

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Ions/Tautomers related molecules

MMs01741971
IBS-ZINC00503410