MMsINC Database Search


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

MMsINC code: MMs01242736

Type: Neutral
Formula: C₉H₉FN₂

SMILES:

Fc1ccc(NCCC#N)cc1

InChI:

InChI=1/C9H9FN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1899 kcal/mol

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

Topological Properties
Globularity: 0.020322	Sterimol/B1: 2.37372	Sterimol/B2: 2.37639	Sterimol/B3: 2.53754
Sterimol/B4: 5.23841	Sterimol/L: 13.0531

Surface and Volume Properties
Accessible surface: 366.322	Positive charged surface: 210.104	Negative charged surface: 156.217	Volume: 160.625
Hydrophobic surface: 265.607	Hydrophilic surface: 100.715

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.