MMsINC Database Search


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MMsINC code: MMs03241859

Type: Neutral
Formula: C₁₉H₁₆N₃+

SMILES:

[n+]1(c2c(n(c1)-c1ncccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H16N3/c1-2-8-16(9-3-1)14-21-15-22(19-12-6-7-13-20-19)18-11-5-4-10-17(18)21/h1-13,15H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1056 kcal/mol

Physical Properties
Molecular Weight: 286.358 g/mol	logS: -4.21309	SlogP: 3.6277	Reactive groups: 0

Topological Properties
Globularity: 0.0946812	Sterimol/B1: 2.28096	Sterimol/B2: 3.44783	Sterimol/B3: 5.28329
Sterimol/B4: 7.52305	Sterimol/L: 14.405

Surface and Volume Properties
Accessible surface: 527.294	Positive charged surface: 323.196	Negative charged surface: 204.098	Volume: 292.25
Hydrophobic surface: 483.767	Hydrophilic surface: 43.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.