MMsINC Database Search


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MMsINC code: MMs00061351

Type: Neutral
Formula: C₁₂H₈F₃N₃O

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1nccnc1

InChI:

InChI=1/C12H8F3N3O/c13-12(14,15)8-3-1-2-4-9(8)18-11(19)10-7-16-5-6-17-10/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3666 kcal/mol

Physical Properties
Molecular Weight: 267.21 g/mol	logS: -2.04806	SlogP: 3.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0217561	Sterimol/B1: 2.38668	Sterimol/B2: 3.03417	Sterimol/B3: 3.49166
Sterimol/B4: 5.38529	Sterimol/L: 14.0889

Surface and Volume Properties
Accessible surface: 441.742	Positive charged surface: 237.955	Negative charged surface: 203.787	Volume: 215.875
Hydrophobic surface: 285.622	Hydrophilic surface: 156.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.