MMsINC Database Search


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

MMsINC code: MMs02129747

Type: Neutral
Formula: C₁₇H₁₂F₂N₆

SMILES:

Fc1cc(F)ccc1-c1[nH]ncc1-c1nnnn1-c1ccc(cc1)C

InChI:

InChI=1/C17H12F2N6/c1-10-2-5-12(6-3-10)25-17(22-23-24-25)14-9-20-21-16(14)13-7-4-11(18)8-15(13)19/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4324 kcal/mol

Physical Properties
Molecular Weight: 338.321 g/mol	logS: -5.63409	SlogP: 3.30602	Reactive groups: 0

Topological Properties
Globularity: 0.121471	Sterimol/B1: 3.27548	Sterimol/B2: 3.78912	Sterimol/B3: 4.82081
Sterimol/B4: 5.70577	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 534.782	Positive charged surface: 257.455	Negative charged surface: 244.996	Volume: 292.625
Hydrophobic surface: 438.102	Hydrophilic surface: 96.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.