MMsINC Database Search


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

MMsINC code: MMs03783243

Type: Neutral
Formula: C₁₂H₁₀F₂N₆O

SMILES:

Fc1cc(F)ccc1C(O)(n1ncnc1)Cn1ncnc1

InChI:

InChI=1/C12H10F2N6O/c13-9-1-2-10(11(14)3-9)12(21,20-8-16-6-18-20)4-19-7-15-5-17-19/h1-3,5-8,21H,4H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5668 kcal/mol

Physical Properties
Molecular Weight: 292.249 g/mol	logS: -2.37552	SlogP: 1.1193	Reactive groups: 0

Topological Properties
Globularity: 0.204937	Sterimol/B1: 2.64307	Sterimol/B2: 3.28863	Sterimol/B3: 4.37644
Sterimol/B4: 5.8597	Sterimol/L: 13.3873

Surface and Volume Properties
Accessible surface: 455.231	Positive charged surface: 296.053	Negative charged surface: 159.178	Volume: 241.375
Hydrophobic surface: 314.256	Hydrophilic surface: 140.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.