MMsINC Database Search


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

MMsINC code: MMs02241691

Type: Neutral
Formula: C₉H₁₀ClFN₂O

SMILES:

Clc1ccc(cc1)C(F)C(N)C(=O)N

InChI:

InChI=1/C9H10ClFN2O/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8H,12H2,(H2,13,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2748 kcal/mol

Physical Properties
Molecular Weight: 216.643 g/mol	logS: -2.38634	SlogP: 1.2587	Reactive groups: 1

Topological Properties
Globularity: 0.100739	Sterimol/B1: 2.43557	Sterimol/B2: 2.51657	Sterimol/B3: 4.14776
Sterimol/B4: 4.86829	Sterimol/L: 13.124

Surface and Volume Properties
Accessible surface: 389.249	Positive charged surface: 186.137	Negative charged surface: 203.112	Volume: 184.375
Hydrophobic surface: 218.378	Hydrophilic surface: 170.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.