MMsINC Database Search


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

MMsINC code: MMs02614384

Type: Neutral
Formula: C₂₂H₁₅F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H15F3N4O/c23-22(24,25)30-17-11-9-16(10-12-17)27-20-14-19(18-8-4-5-13-26-18)28-21(29-20)15-6-2-1-3-7-15/h1-14H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1568 kcal/mol

Physical Properties
Molecular Weight: 408.383 g/mol	logS: -7.20015	SlogP: 6.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0205715	Sterimol/B1: 2.5032	Sterimol/B2: 2.61174	Sterimol/B3: 3.83206
Sterimol/B4: 10.1671	Sterimol/L: 18.5635

Surface and Volume Properties
Accessible surface: 632.243	Positive charged surface: 310.665	Negative charged surface: 316.171	Volume: 358.125
Hydrophobic surface: 458.571	Hydrophilic surface: 173.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.