MMsINC Database Search


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MMsINC code: MMs00478058

Type: Neutral
Formula: C₁₂H₉F₃N₂

SMILES:

FC(F)(F)c1cc(Nc2ncccc2)ccc1

InChI:

InChI=1/C12H9F3N2/c13-12(14,15)9-4-3-5-10(8-9)17-11-6-1-2-7-16-11/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5417 kcal/mol

Physical Properties
Molecular Weight: 238.212 g/mol	logS: -3.11487	SlogP: 4.1555	Reactive groups: 0

Topological Properties
Globularity: 0.0462489	Sterimol/B1: 2.9359	Sterimol/B2: 3.11105	Sterimol/B3: 4.41402
Sterimol/B4: 4.50344	Sterimol/L: 12.3315

Surface and Volume Properties
Accessible surface: 418.576	Positive charged surface: 200.894	Negative charged surface: 217.682	Volume: 203
Hydrophobic surface: 289.608	Hydrophilic surface: 128.968

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