MMsINC Database Search


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MMsINC code: MMs02614467

Type: Neutral
Formula: C₂₂H₁₅F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ccncc2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3368 kcal/mol

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

Topological Properties
Globularity: 0.0216146	Sterimol/B1: 2.50223	Sterimol/B2: 2.61554	Sterimol/B3: 3.81724
Sterimol/B4: 10.1734	Sterimol/L: 17.9148

Surface and Volume Properties
Accessible surface: 627.445	Positive charged surface: 313.602	Negative charged surface: 303.029	Volume: 354.875
Hydrophobic surface: 452.073	Hydrophilic surface: 175.372

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.