MMsINC Database Search


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

MMsINC code: MMs02129886

Type: Neutral
Formula: C₁₁H₁₀F₂N₄

SMILES:

Fc1cc(F)ccc1Nc1nc(nc(c1)C)N

InChI:

InChI=1/C11H10F2N4/c1-6-4-10(17-11(14)15-6)16-9-3-2-7(12)5-8(9)13/h2-5H,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.893 kcal/mol

Physical Properties
Molecular Weight: 236.225 g/mol	logS: -3.44529	SlogP: 2.38902	Reactive groups: 0

Topological Properties
Globularity: 0.0236292	Sterimol/B1: 2.49141	Sterimol/B2: 2.5753	Sterimol/B3: 3.39303
Sterimol/B4: 5.67852	Sterimol/L: 13.5433

Surface and Volume Properties
Accessible surface: 431.49	Positive charged surface: 250.347	Negative charged surface: 181.143	Volume: 203.5
Hydrophobic surface: 315.505	Hydrophilic surface: 115.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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.