MMsINC Database Search


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MMsINC code: MMs02101304

Type: Neutral
Formula: C₁₃H₈F₃N₃

SMILES:

FC(F)(F)c1cc2[nH]nc(c2nc1)-c1ccccc1

InChI:

InChI=1/C13H8F3N3/c14-13(15,16)9-6-10-12(17-7-9)11(19-18-10)8-4-2-1-3-5-8/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4029 kcal/mol

Physical Properties
Molecular Weight: 263.222 g/mol	logS: -3.82999	SlogP: 3.9552	Reactive groups: 0

Topological Properties
Globularity: 0.028094	Sterimol/B1: 2.73777	Sterimol/B2: 2.97993	Sterimol/B3: 3.19863
Sterimol/B4: 5.46929	Sterimol/L: 13.9517

Surface and Volume Properties
Accessible surface: 445.048	Positive charged surface: 203.195	Negative charged surface: 241.854	Volume: 217.5
Hydrophobic surface: 268.356	Hydrophilic surface: 176.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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.