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MMsINC code: MMs00852937

Type: Neutral
Formula: C₂₁H₁₈N₅+

SMILES:

[nH+]1c2n(C=CC=N2)c(Nc2ccccc2C)c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17N5/c1-14-7-2-4-9-17(14)24-20-19(25-21-22-11-6-12-26(20)21)16-13-23-18-10-5-3-8-15(16)18/h2-13,23-24H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8627 kcal/mol

Physical Properties
Molecular Weight: 340.41 g/mol	logS: -5.81584	SlogP: 4.68912	Reactive groups: 0

Topological Properties
Globularity: 0.0931854	Sterimol/B1: 2.16106	Sterimol/B2: 2.21385	Sterimol/B3: 5.80308
Sterimol/B4: 9.43803	Sterimol/L: 16.2918

Surface and Volume Properties
Accessible surface: 596.516	Positive charged surface: 372.519	Negative charged surface: 218.967	Volume: 337
Hydrophobic surface: 459.284	Hydrophilic surface: 137.232

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

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Ions/Tautomers related molecules

MMs00852938
CHEMDIV-ZINC00428791