MMsINC Database Search


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MMsINC code: MMs00653267

Type: Neutral
Formula: C₁₂H₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2nccnc2)cc1

InChI:

InChI=1/C12H8F3N3O/c13-12(14,15)8-1-3-9(4-2-8)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)=92.4831 kcal/mol

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

Topological Properties
Globularity: 0.0172603	Sterimol/B1: 2.29153	Sterimol/B2: 2.61661	Sterimol/B3: 2.90845
Sterimol/B4: 5.01487	Sterimol/L: 15.2069

Surface and Volume Properties
Accessible surface: 447.546	Positive charged surface: 242.503	Negative charged surface: 205.043	Volume: 216.125
Hydrophobic surface: 268.234	Hydrophilic surface: 179.312

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.