MMsINC Database Search


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MMsINC code: MMs01480653

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₄

SMILES:

Brc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ncccc2)cc1

InChI:

InChI=1/C17H16BrN3O4/c1-11-8-12(18)5-6-13(11)21-15(22)9-20-16(23)10-25-17(24)14-4-2-3-7-19-14/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.611 kcal/mol

Physical Properties
Molecular Weight: 406.236 g/mol	logS: -4.08125	SlogP: 2.06422	Reactive groups: 0

Topological Properties
Globularity: 0.00758855	Sterimol/B1: 2.05042	Sterimol/B2: 2.2612	Sterimol/B3: 3.15861
Sterimol/B4: 6.72853	Sterimol/L: 22.0412

Surface and Volume Properties
Accessible surface: 653.319	Positive charged surface: 358.757	Negative charged surface: 294.562	Volume: 332.25
Hydrophobic surface: 500.861	Hydrophilic surface: 152.458

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.