MMsINC Database Search


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MMsINC code: MMs01735209

Type: Neutral
Formula: C₁₉H₁₈N₄+2

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1ncccc1)cc[n+](c2)C

InChI:

InChI=1/C19H17N4/c1-22-12-10-18-17(14-22)21-19(16-9-5-6-11-20-16)23(18)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4358 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -3.4499	SlogP: 3.0158	Reactive groups: 0

Topological Properties
Globularity: 0.131539	Sterimol/B1: 3.10188	Sterimol/B2: 4.25552	Sterimol/B3: 4.37597
Sterimol/B4: 5.72014	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 540.197	Positive charged surface: 408.631	Negative charged surface: 131.566	Volume: 310.125
Hydrophobic surface: 427.912	Hydrophilic surface: 112.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules

MMs01735210
IBS-ZINC00352681