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MMsINC code: MMs02178654

Type: Neutral
Formula: C₁₆H₁₆N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1\C=C\c1cc(N)ccc1)C

InChI:

InChI=1/C16H15N3/c1-11-5-7-14-15(9-11)19-16(18-14)8-6-12-3-2-4-13(17)10-12/h2-10H,17H2,1H3,(H,18,19)/p+1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3559 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -4.05409	SlogP: 3.04302	Reactive groups: 0

Topological Properties
Globularity: 0.0262998	Sterimol/B1: 2.64316	Sterimol/B2: 2.65655	Sterimol/B3: 3.20244
Sterimol/B4: 5.33735	Sterimol/L: 17.0521

Surface and Volume Properties
Accessible surface: 517.942	Positive charged surface: 334.878	Negative charged surface: 183.064	Volume: 259.75
Hydrophobic surface: 384.527	Hydrophilic surface: 133.415

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

MMs02178655
MDPI-ZINC03845346