MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00048802

Type: Neutral
Formula: C₉H₈FN

SMILES:

Fc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8828 kcal/mol

Physical Properties
Molecular Weight: 149.168 g/mol	logS: -2.28315	SlogP: 2.61542	Reactive groups: 0

Topological Properties
Globularity: 0.0138956	Sterimol/B1: 2.10001	Sterimol/B2: 2.51217	Sterimol/B3: 3.94471
Sterimol/B4: 3.9724	Sterimol/L: 10.7084

Surface and Volume Properties
Accessible surface: 331.21	Positive charged surface: 174.038	Negative charged surface: 151.608	Volume: 143.625
Hydrophobic surface: 302.634	Hydrophilic surface: 28.576

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.