MMsINC Database Search


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

MMsINC code: MMs02108474

Type: Neutral
Formula: C₁₂H₁₁FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)c1[nH]ccc1

InChI:

InChI=1/C12H11FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h1-7,14H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7198 kcal/mol

Physical Properties
Molecular Weight: 218.231 g/mol	logS: -2.19003	SlogP: 2.3502	Reactive groups: 0

Topological Properties
Globularity: 0.0852316	Sterimol/B1: 3.58519	Sterimol/B2: 3.61982	Sterimol/B3: 3.62056
Sterimol/B4: 4.60145	Sterimol/L: 14.4295

Surface and Volume Properties
Accessible surface: 436.392	Positive charged surface: 227.992	Negative charged surface: 208.4	Volume: 204.625
Hydrophobic surface: 331.657	Hydrophilic surface: 104.735

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