MMsINC Database Search


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MMsINC code: MMs00829437

Type: Neutral
Formula: C₁₆H₁₄N₃+

SMILES:

[n+]12cc([nH]c1n(c1c2cccc1)C)-c1ccccc1

InChI:

InChI=1/C16H13N3/c1-18-14-9-5-6-10-15(14)19-11-13(17-16(18)19)12-7-3-2-4-8-12/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8977 kcal/mol

Physical Properties
Molecular Weight: 248.309 g/mol	logS: -4.75627	SlogP: 3.2713	Reactive groups: 0

Topological Properties
Globularity: 0.00367991	Sterimol/B1: 2.04333	Sterimol/B2: 2.10302	Sterimol/B3: 2.51338
Sterimol/B4: 7.39621	Sterimol/L: 15.5889

Surface and Volume Properties
Accessible surface: 476.24	Positive charged surface: 316.515	Negative charged surface: 159.724	Volume: 251.5
Hydrophobic surface: 387.621	Hydrophilic surface: 88.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00829438
CHEMDIV-ZINC00034781