MMsINC Database Search


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

MMsINC code: MMs02081993

Type: Neutral
Formula: C₁₂H₁₀F₂N₆O

SMILES:

FC(F)Oc1ccc(Nc2ncnc3n(nnc23)C)cc1

InChI:

InChI=1/C12H10F2N6O/c1-20-11-9(18-19-20)10(15-6-16-11)17-7-2-4-8(5-3-7)21-12(13)14/h2-6,12H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2268 kcal/mol

Physical Properties
Molecular Weight: 292.249 g/mol	logS: -2.78386	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0213339	Sterimol/B1: 2.86091	Sterimol/B2: 2.93292	Sterimol/B3: 3.66567
Sterimol/B4: 5.01568	Sterimol/L: 16.3477

Surface and Volume Properties
Accessible surface: 486.916	Positive charged surface: 298.169	Negative charged surface: 188.746	Volume: 240.625
Hydrophobic surface: 269.447	Hydrophilic surface: 217.469

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