MMsINC Database Search


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

MMsINC code: MMs00850450

Type: Neutral
Formula: C₁₃H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H13FN2O2/c1-8(2)15-13(17)11-7-12(18-16-11)9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3768 kcal/mol

Physical Properties
Molecular Weight: 248.257 g/mol	logS: -3.67486	SlogP: 2.6189	Reactive groups: 0

Topological Properties
Globularity: 0.0252118	Sterimol/B1: 2.4462	Sterimol/B2: 2.89352	Sterimol/B3: 4.02609
Sterimol/B4: 4.55867	Sterimol/L: 16.4697

Surface and Volume Properties
Accessible surface: 480.076	Positive charged surface: 260.468	Negative charged surface: 219.608	Volume: 229.75
Hydrophobic surface: 361.419	Hydrophilic surface: 118.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.