MMsINC Database Search


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MMsINC code: MMs00371166

Type: Neutral
Formula: C₁₇H₁₉N₄O₂+

SMILES:

O(C)c1cc(OC)ccc1N=Nc1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C17H19N4O2/c1-20-14-7-5-6-8-15(14)21(2)17(20)19-18-13-10-9-12(22-3)11-16(13)23-4/h5-11H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1567 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.16351	SlogP: 4.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0089805	Sterimol/B1: 1.99438	Sterimol/B2: 2.5136	Sterimol/B3: 2.51593
Sterimol/B4: 8.80505	Sterimol/L: 17.5793

Surface and Volume Properties
Accessible surface: 571.321	Positive charged surface: 443.454	Negative charged surface: 127.867	Volume: 306.5
Hydrophobic surface: 497.723	Hydrophilic surface: 73.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.