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MMsINC code: MMs01901182

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(CN1CCN(CC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c1-17-6-8-18(9-7-17)11-15(19)13-10-16-14-5-3-2-4-12(13)14/h2-5,10,16H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1741 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.92431	SlogP: 1.598	Reactive groups: 0

Topological Properties
Globularity: 0.0301544	Sterimol/B1: 3.07127	Sterimol/B2: 3.30005	Sterimol/B3: 3.61898
Sterimol/B4: 5.1996	Sterimol/L: 16.291

Surface and Volume Properties
Accessible surface: 496.961	Positive charged surface: 368.915	Negative charged surface: 122.93	Volume: 262.125
Hydrophobic surface: 427.747	Hydrophilic surface: 69.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01901183
IBS-ZINC04844333