MMsINC Database Search


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

MMsINC code: MMs02683488

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₂

SMILES:

Clc1cc(OCC(=O)N\N=C\c2ccc(F)cc2)ccc1

InChI:

InChI=1/C15H12ClFN2O2/c16-12-2-1-3-14(8-12)21-10-15(20)19-18-9-11-4-6-13(17)7-5-11/h1-9H,10H2,(H,19,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1398 kcal/mol

Physical Properties
Molecular Weight: 306.724 g/mol	logS: -4.64424	SlogP: 3.0082	Reactive groups: 0

Topological Properties
Globularity: 0.00196702	Sterimol/B1: 2.37417	Sterimol/B2: 2.37593	Sterimol/B3: 2.87894
Sterimol/B4: 6.03815	Sterimol/L: 18.966

Surface and Volume Properties
Accessible surface: 561.359	Positive charged surface: 272.193	Negative charged surface: 289.166	Volume: 269.125
Hydrophobic surface: 468.083	Hydrophilic surface: 93.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.