MMsINC Database Search


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MMsINC code: MMs01980701

Type: Neutral
Formula: C₁₅H₉BrF₃N₃

SMILES:

Brc1ccc(Nc2nc(nc3c2cccc3)C(F)(F)F)cc1

InChI:

InChI=1/C15H9BrF3N3/c16-9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21-14(22-13)15(17,18)19/h1-8H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7713 kcal/mol

Physical Properties
Molecular Weight: 368.156 g/mol	logS: -6.04476	SlogP: 5.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0332959	Sterimol/B1: 2.49747	Sterimol/B2: 2.63473	Sterimol/B3: 3.06229
Sterimol/B4: 7.66079	Sterimol/L: 15.6479

Surface and Volume Properties
Accessible surface: 515.694	Positive charged surface: 185.086	Negative charged surface: 325.2	Volume: 274
Hydrophobic surface: 368.6	Hydrophilic surface: 147.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.