MMsINC Database Search


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

MMsINC code: MMs00501132

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1ncccc1NC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C12H9ClFN3O/c13-11-10(2-1-7-15-11)17-12(18)16-9-5-3-8(14)4-6-9/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8236 kcal/mol

Physical Properties
Molecular Weight: 265.675 g/mol	logS: -3.33444	SlogP: 3.5181	Reactive groups: 0

Topological Properties
Globularity: 0.0398521	Sterimol/B1: 2.09798	Sterimol/B2: 2.46913	Sterimol/B3: 3.90244
Sterimol/B4: 6.09824	Sterimol/L: 14.6668

Surface and Volume Properties
Accessible surface: 458.2	Positive charged surface: 230.736	Negative charged surface: 227.464	Volume: 223.75
Hydrophobic surface: 382.988	Hydrophilic surface: 75.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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.