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MMsINC code: MMs01559484

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C1N(CC(=N)C1[n+]1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N3O/c1-12-5-7-13(8-6-12)19-11-14(17)15(16(19)20)18-9-3-2-4-10-18/h2-10,15,17H,11H2,1H3/q+1/b17-14+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.493 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -3.04167	SlogP: 1.98569	Reactive groups: 0

Topological Properties
Globularity: 0.0824042	Sterimol/B1: 2.88228	Sterimol/B2: 3.73002	Sterimol/B3: 3.88083
Sterimol/B4: 5.97271	Sterimol/L: 15.2879

Surface and Volume Properties
Accessible surface: 505.101	Positive charged surface: 308.2	Negative charged surface: 196.901	Volume: 264.875
Hydrophobic surface: 397.09	Hydrophilic surface: 108.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01559485
ENAMINE-ZINC04864871