MMsINC Database Search


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MMsINC code: MMs03239942

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1ccccc1N1CCN(CC1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H19N5/c1-2-6-16-15(5-1)19-13-22(16)14-20-9-11-21(12-10-20)17-7-3-4-8-18-17/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.593 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -2.22569	SlogP: 2.4774	Reactive groups: 0

Topological Properties
Globularity: 0.072933	Sterimol/B1: 2.40687	Sterimol/B2: 3.35053	Sterimol/B3: 3.53887
Sterimol/B4: 7.02924	Sterimol/L: 15.5269

Surface and Volume Properties
Accessible surface: 532.284	Positive charged surface: 384.858	Negative charged surface: 147.425	Volume: 289.75
Hydrophobic surface: 473.891	Hydrophilic surface: 58.393

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