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MMsINC code: MMs02143944

Type: Ionized
Formula: C₁₇H₂₀N₅O+

SMILES:

O=C(Nc1n(ncc1C#N)-c1ccccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C17H19N5O/c18-11-14-12-19-22(15-7-3-1-4-8-15)17(14)20-16(23)13-21-9-5-2-6-10-21/h1,3-4,7-8,12H,2,5-6,9-10,13H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5205 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -3.03072	SlogP: 0.751284	Reactive groups: 0

Topological Properties
Globularity: 0.0402114	Sterimol/B1: 2.42889	Sterimol/B2: 3.19476	Sterimol/B3: 3.2328
Sterimol/B4: 8.42172	Sterimol/L: 16.4843

Surface and Volume Properties
Accessible surface: 570.651	Positive charged surface: 381.216	Negative charged surface: 189.436	Volume: 308.25
Hydrophobic surface: 448.764	Hydrophilic surface: 121.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02143943
MAYBRIDGE-ZINC00160076