MMsINC Database Search


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MMsINC code: MMs00044400

Type: Neutral
Formula: C₁₅H₁₀F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1n[nH]cc1-c1ccncc1

InChI:

InChI=1/C15H10F3N3/c16-15(17,18)12-3-1-11(2-4-12)14-13(9-20-21-14)10-5-7-19-8-6-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9703 kcal/mol

Physical Properties
Molecular Weight: 289.26 g/mol	logS: -4.44089	SlogP: 4.469	Reactive groups: 0

Topological Properties
Globularity: 0.0892023	Sterimol/B1: 3.03849	Sterimol/B2: 3.32974	Sterimol/B3: 3.64843
Sterimol/B4: 6.69106	Sterimol/L: 12.1934

Surface and Volume Properties
Accessible surface: 468.244	Positive charged surface: 237.83	Negative charged surface: 230.414	Volume: 246
Hydrophobic surface: 263.334	Hydrophilic surface: 204.91

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.