MMsINC Database Search


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MMsINC code: MMs02709938

Type: Neutral
Formula: C₁₆H₉FN₂

SMILES:

Fc1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C16H9FN2/c17-16-7-3-12(4-8-16)9-15(11-19)14-5-1-13(10-18)2-6-14/h1-9H/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8489 kcal/mol

Physical Properties
Molecular Weight: 248.26 g/mol	logS: -4.66503	SlogP: 3.76157	Reactive groups: 0

Topological Properties
Globularity: 0.193985	Sterimol/B1: 3.35039	Sterimol/B2: 3.74945	Sterimol/B3: 5.06658
Sterimol/B4: 6.40157	Sterimol/L: 12.2023

Surface and Volume Properties
Accessible surface: 464.571	Positive charged surface: 224.505	Negative charged surface: 240.066	Volume: 239
Hydrophobic surface: 310.621	Hydrophilic surface: 153.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.