MMsINC Database Search


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

MMsINC code: MMs00622155

Type: Neutral
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccccc1Nc1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17FN4/c22-17-11-5-7-13-19(17)25-21-24-18-12-6-4-10-16(18)20(26-21)23-14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.776 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -6.52708	SlogP: 5.391	Reactive groups: 0

Topological Properties
Globularity: 0.044881	Sterimol/B1: 3.61056	Sterimol/B2: 3.66177	Sterimol/B3: 3.99008
Sterimol/B4: 7.59478	Sterimol/L: 18.3998

Surface and Volume Properties
Accessible surface: 618.002	Positive charged surface: 348.368	Negative charged surface: 263.946	Volume: 328.875
Hydrophobic surface: 551.685	Hydrophilic surface: 66.317

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.