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MMsINC code: MMs02956065

Type: Neutral
Formula: C₂₀H₁₂Br₂FN₃O₃

SMILES:

Brc1cc(Br)cc(\C=N\NC(=O)c2cccnc2)c1OC(=O)c1cc(F)ccc1

InChI:

InChI=1/C20H12Br2FN3O3/c21-15-7-14(11-25-26-19(27)13-4-2-6-24-10-13)18(17(22)9-15)29-20(28)12-3-1-5-16(23)8-12/h1-11H,(H,26,27)/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.451 kcal/mol

Physical Properties
Molecular Weight: 521.14 g/mol	logS: -6.86983	SlogP: 4.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0599346	Sterimol/B1: 2.32243	Sterimol/B2: 2.60827	Sterimol/B3: 5.05459
Sterimol/B4: 8.93324	Sterimol/L: 17.123

Surface and Volume Properties
Accessible surface: 645.448	Positive charged surface: 285.675	Negative charged surface: 359.773	Volume: 380.125
Hydrophobic surface: 567.147	Hydrophilic surface: 78.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.