MMsINC Database Search


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

MMsINC code: MMs02613578

Type: Neutral
Formula: C₂₁H₁₄F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2cccnc2)cc1

InChI:

InChI=1/C21H14F3N5O/c22-21(23,24)30-16-8-6-15(7-9-16)27-19-12-18(17-5-1-2-11-26-17)28-20(29-19)14-4-3-10-25-13-14/h1-13H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8958 kcal/mol

Physical Properties
Molecular Weight: 409.371 g/mol	logS: -5.94201	SlogP: 5.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0205458	Sterimol/B1: 3.14219	Sterimol/B2: 3.29008	Sterimol/B3: 5.43495
Sterimol/B4: 7.26395	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 624.385	Positive charged surface: 338.68	Negative charged surface: 280.298	Volume: 349.5
Hydrophobic surface: 434.328	Hydrophilic surface: 190.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.