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MMsINC code: MMs00294639

Type: Neutral
Formula: C₁₆H₁₁FN₃+

SMILES:

Fc1cc(ccc1)\C=C(\C#N)/c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H10FN3/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H,(H,19,20)/p+1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9699 kcal/mol

Physical Properties
Molecular Weight: 264.283 g/mol	logS: -4.54123	SlogP: 3.18528	Reactive groups: 0

Topological Properties
Globularity: 0.0478918	Sterimol/B1: 3.32255	Sterimol/B2: 3.74654	Sterimol/B3: 4.44918
Sterimol/B4: 4.50139	Sterimol/L: 16.1486

Surface and Volume Properties
Accessible surface: 496.167	Positive charged surface: 267.955	Negative charged surface: 228.211	Volume: 253.125
Hydrophobic surface: 375.088	Hydrophilic surface: 121.079

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

MMs00294640
ASINEX-ZINC03946905