MMsINC Database Search


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

MMsINC code: MMs01338428

Type: Neutral
Formula: C₉H₉FN₂

SMILES:

Fc1ccccc1NCCC#N

InChI:

InChI=1/C9H9FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8858 kcal/mol

Physical Properties
Molecular Weight: 164.183 g/mol	logS: -1.73561	SlogP: 2.15128	Reactive groups: 0

Topological Properties
Globularity: 0.0206433	Sterimol/B1: 2.37353	Sterimol/B2: 2.37657	Sterimol/B3: 2.53913
Sterimol/B4: 5.5199	Sterimol/L: 12.7856

Surface and Volume Properties
Accessible surface: 366.875	Positive charged surface: 209.245	Negative charged surface: 157.631	Volume: 164.125
Hydrophobic surface: 268.086	Hydrophilic surface: 98.789

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