MMsINC Database Search


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

MMsINC code: MMs01448673

Type: Neutral
Formula: C₁₂H₁₄F₃N₃O₂

SMILES:

FC(F)(F)CNC(=O)C(NC(=O)N)Cc1ccccc1

InChI:

InChI=1/C12H14F3N3O2/c13-12(14,15)7-17-10(19)9(18-11(16)20)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,19)(H3,16,18,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9839 kcal/mol

Physical Properties
Molecular Weight: 289.257 g/mol	logS: -2.79525	SlogP: 1.36437	Reactive groups: 0

Topological Properties
Globularity: 0.0613917	Sterimol/B1: 2.87413	Sterimol/B2: 3.20541	Sterimol/B3: 3.34769
Sterimol/B4: 7.34737	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 490.589	Positive charged surface: 252.978	Negative charged surface: 237.611	Volume: 241
Hydrophobic surface: 244.671	Hydrophilic surface: 245.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.