MMsINC Database Search


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MMsINC code: MMs00877424

Type: Neutral
Formula: C₁₅H₁₆BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCC=C)C2=O)cc1

InChI:

InChI=1/C15H16BrN3O3/c1-2-7-17-13(20)4-3-8-19-14(21)11-9-10(16)5-6-12(11)18-15(19)22/h2,5-6,9H,1,3-4,7-8H2,(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.48422 kcal/mol

Physical Properties
Molecular Weight: 366.215 g/mol	logS: -3.67479	SlogP: 2.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0427035	Sterimol/B1: 2.98052	Sterimol/B2: 3.9504	Sterimol/B3: 4.34277
Sterimol/B4: 5.69471	Sterimol/L: 19.0116

Surface and Volume Properties
Accessible surface: 582.008	Positive charged surface: 311.931	Negative charged surface: 270.078	Volume: 297.5
Hydrophobic surface: 379.09	Hydrophilic surface: 202.918

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.