MMsINC Database Search


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

MMsINC code: MMs02244753

Type: Neutral
Formula: C₉H₁₁FN₂O

SMILES:

FC(C(N)C(=O)N)c1ccccc1

InChI:

InChI=1/C9H11FN2O/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H2,12,13)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7384 kcal/mol

Physical Properties
Molecular Weight: 182.198 g/mol	logS: -1.65205	SlogP: 0.6053	Reactive groups: 1

Topological Properties
Globularity: 0.0618573	Sterimol/B1: 2.67441	Sterimol/B2: 3.55801	Sterimol/B3: 3.73484
Sterimol/B4: 3.79268	Sterimol/L: 11.9637

Surface and Volume Properties
Accessible surface: 365.639	Positive charged surface: 202.371	Negative charged surface: 163.268	Volume: 168.25
Hydrophobic surface: 197.56	Hydrophilic surface: 168.079

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.