MMsINC Database Search


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

MMsINC code: MMs03191738

Type: Neutral
Formula: C₁₂H₁₁F₂N₅O₂

SMILES:

Fc1cc(F)ccc1NC(=O)Nc1cnn(C)c1C(=O)N

InChI:

InChI=1/C12H11F2N5O2/c1-19-10(11(15)20)9(5-16-19)18-12(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H2,15,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0129 kcal/mol

Physical Properties
Molecular Weight: 295.249 g/mol	logS: -2.5771	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0285813	Sterimol/B1: 2.51886	Sterimol/B2: 2.79338	Sterimol/B3: 3.47602
Sterimol/B4: 5.33427	Sterimol/L: 15.4824

Surface and Volume Properties
Accessible surface: 501.043	Positive charged surface: 304.174	Negative charged surface: 196.869	Volume: 243.375
Hydrophobic surface: 327.63	Hydrophilic surface: 173.413

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.