MMsINC Database Search


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

MMsINC code: MMs01066757

Type: Neutral
Formula: C₁₂H₁₂FN₃O

SMILES:

Fc1cc(C)c(NC(=O)c2[nH]nc(c2)C)cc1

InChI:

InChI=1/C12H12FN3O/c1-7-5-9(13)3-4-10(7)14-12(17)11-6-8(2)15-16-11/h3-6H,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.226 kcal/mol

Physical Properties
Molecular Weight: 233.246 g/mol	logS: -2.71267	SlogP: 2.41794	Reactive groups: 0

Topological Properties
Globularity: 0.0164038	Sterimol/B1: 1.969	Sterimol/B2: 2.3346	Sterimol/B3: 2.6737
Sterimol/B4: 6.72475	Sterimol/L: 14.8101

Surface and Volume Properties
Accessible surface: 447.944	Positive charged surface: 245.115	Negative charged surface: 202.829	Volume: 216
Hydrophobic surface: 358.565	Hydrophilic surface: 89.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.