MMsINC Database Search


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

MMsINC code: MMs01440696

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C#N)C)=O

InChI:

InChI=1/C19H13FN2O2/c1-12(11-21)24-19(23)16-10-18(13-6-8-14(20)9-7-13)22-17-5-3-2-4-15(16)17/h2-10,12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3678 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -5.74989	SlogP: 4.10978	Reactive groups: 0

Topological Properties
Globularity: 0.0332707	Sterimol/B1: 2.10075	Sterimol/B2: 3.75476	Sterimol/B3: 4.83353
Sterimol/B4: 9.54137	Sterimol/L: 14.2901

Surface and Volume Properties
Accessible surface: 572.266	Positive charged surface: 282.237	Negative charged surface: 278.107	Volume: 294.875
Hydrophobic surface: 428.101	Hydrophilic surface: 144.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.