MMsINC Database Search


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MMsINC code: MMs02613459

Type: Neutral
Formula: C₂₂H₁₅F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3894 kcal/mol

Physical Properties
Molecular Weight: 408.383 g/mol	logS: -7.23135	SlogP: 6.2677	Reactive groups: 0

Topological Properties
Globularity: 0.020012	Sterimol/B1: 3.201	Sterimol/B2: 3.23791	Sterimol/B3: 4.37237
Sterimol/B4: 8.35933	Sterimol/L: 18.6663

Surface and Volume Properties
Accessible surface: 628.091	Positive charged surface: 310.089	Negative charged surface: 307.187	Volume: 355.25
Hydrophobic surface: 453.106	Hydrophilic surface: 174.985

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

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Ions/Tautomers related molecules: no related molecules available.