MMsINC Database Search


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

MMsINC code: MMs00479578

Type: Neutral
Formula: C₁₁H₁₁FN₂O

SMILES:

Fc1ccc(cc1)CCNC(=O)CC#N

InChI:

InChI=1/C11H11FN2O/c12-10-3-1-9(2-4-10)6-8-14-11(15)5-7-13/h1-4H,5-6,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5914 kcal/mol

Physical Properties
Molecular Weight: 206.22 g/mol	logS: -2.14675	SlogP: 1.39805	Reactive groups: 0

Topological Properties
Globularity: 0.0703149	Sterimol/B1: 2.42115	Sterimol/B2: 2.92653	Sterimol/B3: 3.92215
Sterimol/B4: 4.81848	Sterimol/L: 15.2146

Surface and Volume Properties
Accessible surface: 428.368	Positive charged surface: 246.965	Negative charged surface: 181.403	Volume: 198.875
Hydrophobic surface: 297.825	Hydrophilic surface: 130.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.