MMsINC Database Search


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

MMsINC code: MMs03449217

Type: Neutral
Formula: C₁₉H₁₈F₂N₄

SMILES:

Fc1cc(F)ccc1Nc1nc(Nc2c(cc(cc2C)C)C)ccn1

InChI:

InChI=1/C19H18F2N4/c1-11-8-12(2)18(13(3)9-11)24-17-6-7-22-19(25-17)23-16-5-4-14(20)10-15(16)21/h4-10H,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2332 kcal/mol

Physical Properties
Molecular Weight: 340.377 g/mol	logS: -5.8262	SlogP: 5.16726	Reactive groups: 0

Topological Properties
Globularity: 0.0815997	Sterimol/B1: 3.27173	Sterimol/B2: 3.34214	Sterimol/B3: 4.80615
Sterimol/B4: 5.6425	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 589.179	Positive charged surface: 351.442	Negative charged surface: 237.737	Volume: 321.125
Hydrophobic surface: 524.591	Hydrophilic surface: 64.588

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.