MMsINC Database Search


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

MMsINC code: MMs00116047

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂

SMILES:

Fc1cnc(nc1Nc1ccc(OC)cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H17FN4O2/c1-24-14-7-3-12(4-8-14)21-17-16(19)11-20-18(23-17)22-13-5-9-15(25-2)10-6-13/h3-11H,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2439 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -4.83712	SlogP: 4.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0371995	Sterimol/B1: 2.26137	Sterimol/B2: 2.53951	Sterimol/B3: 4.14919
Sterimol/B4: 9.19231	Sterimol/L: 17.803

Surface and Volume Properties
Accessible surface: 601.77	Positive charged surface: 422.984	Negative charged surface: 178.786	Volume: 313
Hydrophobic surface: 523.581	Hydrophilic surface: 78.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.