MMsINC Database Search


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MMsINC code: MMs02001361

Type: Neutral
Formula: C₁₂H₈F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C12H8F3N5O/c13-12(14,15)21-8-3-1-7(2-4-8)20-11-9-10(17-5-16-9)18-6-19-11/h1-6H,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3466 kcal/mol

Physical Properties
Molecular Weight: 295.224 g/mol	logS: -4.59285	SlogP: 3.415	Reactive groups: 0

Topological Properties
Globularity: 0.0263234	Sterimol/B1: 2.38501	Sterimol/B2: 2.4237	Sterimol/B3: 3.53152
Sterimol/B4: 6.4953	Sterimol/L: 15.4812

Surface and Volume Properties
Accessible surface: 469.85	Positive charged surface: 270.028	Negative charged surface: 199.822	Volume: 229.75
Hydrophobic surface: 227.703	Hydrophilic surface: 242.147

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.