MMsINC Database Search


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MMsINC code: MMs01541554

Type: Tautomer
Formula: C₁₇H₁₄BrN₃O₃

SMILES:

Brc1ccc(NC(=O)COC(=O)c2nc3n(c2)C=CC=C3)cc1C

InChI:

InChI=1/C17H14BrN3O3/c1-11-8-12(5-6-13(11)18)19-16(22)10-24-17(23)14-9-21-7-3-2-4-15(21)20-14/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5418 kcal/mol

Physical Properties
Molecular Weight: 388.221 g/mol	logS: -4.39766	SlogP: 3.24702	Reactive groups: 0

Topological Properties
Globularity: 0.0144759	Sterimol/B1: 2.23922	Sterimol/B2: 3.92222	Sterimol/B3: 4.24761
Sterimol/B4: 5.1061	Sterimol/L: 19.7475

Surface and Volume Properties
Accessible surface: 614.788	Positive charged surface: 306.016	Negative charged surface: 308.772	Volume: 316.125
Hydrophobic surface: 486.97	Hydrophilic surface: 127.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01541553
ENAMINE-ZINC04485291