MMsINC Database Search


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

MMsINC code: MMs01744626

Type: Neutral
Formula: C₁₈H₁₄F₂N₄

SMILES:

Fc1ccc(cc1)CCNc1ncnc2c1[nH]c1c2cc(F)cc1

InChI:

InChI=1/C18H14F2N4/c19-12-3-1-11(2-4-12)7-8-21-18-17-16(22-10-23-18)14-9-13(20)5-6-15(14)24-17/h1-6,9-10,24H,7-8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4989 kcal/mol

Physical Properties
Molecular Weight: 324.334 g/mol	logS: -4.92017	SlogP: 4.04387	Reactive groups: 0

Topological Properties
Globularity: 0.0346569	Sterimol/B1: 2.42206	Sterimol/B2: 3.87995	Sterimol/B3: 4.81758
Sterimol/B4: 5.79821	Sterimol/L: 18.9518

Surface and Volume Properties
Accessible surface: 564.304	Positive charged surface: 321.158	Negative charged surface: 237.279	Volume: 292.375
Hydrophobic surface: 458.825	Hydrophilic surface: 105.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.