MMsINC Database Search


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

MMsINC code: MMs02108998

Type: Neutral
Formula: C₁₇H₁₅F₂N₃O₂

SMILES:

Fc1c(cccc1F)CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C17H15F2N3O2/c1-23-14-6-11-13(7-15(14)24-2)21-9-22-17(11)20-8-10-4-3-5-12(18)16(10)19/h3-7,9H,8H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4786 kcal/mol

Physical Properties
Molecular Weight: 331.322 g/mol	logS: -4.70076	SlogP: 3.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0518048	Sterimol/B1: 2.56144	Sterimol/B2: 3.39974	Sterimol/B3: 3.95556
Sterimol/B4: 9.33181	Sterimol/L: 16.4934

Surface and Volume Properties
Accessible surface: 570.385	Positive charged surface: 386.619	Negative charged surface: 177.508	Volume: 293.25
Hydrophobic surface: 471.592	Hydrophilic surface: 98.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.