MMsINC Database Search


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MMsINC code: MMs00362810

Type: Neutral
Formula: C₁₇H₁₃FN₃+

SMILES:

Fc1ccccc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C

InChI:

InChI=1/C17H12FN3/c1-11-6-7-15-16(8-11)21-17(20-15)13(10-19)9-12-4-2-3-5-14(12)18/h2-9H,1H3,(H,20,21)/p+1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4239 kcal/mol

Physical Properties
Molecular Weight: 278.31 g/mol	logS: -5.01515	SlogP: 3.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0263459	Sterimol/B1: 2.92909	Sterimol/B2: 3.18488	Sterimol/B3: 4.18569
Sterimol/B4: 4.85924	Sterimol/L: 17.2576

Surface and Volume Properties
Accessible surface: 527.971	Positive charged surface: 293.162	Negative charged surface: 234.81	Volume: 270
Hydrophobic surface: 405.136	Hydrophilic surface: 122.835

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

MMs00362811
ASINEX-ZINC04713332