MMsINC Database Search


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MMsINC code: MMs02515372

Type: Neutral
Formula: C₈H₆F₃N₃O

SMILES:

FC(F)(F)\C=N/NC(=O)c1ccncc1

InChI:

InChI=1/C8H6F3N3O/c9-8(10,11)5-13-14-7(15)6-1-3-12-4-2-6/h1-5H,(H,14,15)/b13-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8191 kcal/mol

Physical Properties
Molecular Weight: 217.15 g/mol	logS: -1.5951	SlogP: 1.7794	Reactive groups: 0

Topological Properties
Globularity: 0.0156416	Sterimol/B1: 2.58713	Sterimol/B2: 2.67481	Sterimol/B3: 3.14348
Sterimol/B4: 5.29023	Sterimol/L: 12.5106

Surface and Volume Properties
Accessible surface: 377.088	Positive charged surface: 191.746	Negative charged surface: 185.342	Volume: 168.25
Hydrophobic surface: 177.907	Hydrophilic surface: 199.181

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.