MMsINC Database Search


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

MMsINC code: MMs00615031

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1ccc(cc1)C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C14H13FN2O/c15-12-8-6-11(7-9-12)13(17-14(16)18)10-4-2-1-3-5-10/h1-9,13H,(H3,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4129 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -3.5411	SlogP: 2.6789	Reactive groups: 0

Topological Properties
Globularity: 0.308047	Sterimol/B1: 2.23006	Sterimol/B2: 3.43887	Sterimol/B3: 4.35011
Sterimol/B4: 8.21701	Sterimol/L: 11.717

Surface and Volume Properties
Accessible surface: 457.525	Positive charged surface: 248.925	Negative charged surface: 208.6	Volume: 231.25
Hydrophobic surface: 343.097	Hydrophilic surface: 114.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.