MMsINC Database Search


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MMsINC code: MMs00867668

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1cc(cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c1O)C

InChI:

InChI=1/C19H17BrN2O3/c1-9-6-12(18(23)13(20)7-9)17-16-11(8-15(22-17)19(24)25)10-4-2-3-5-14(10)21-16/h2-7,15,17,21-23H,8H2,1H3,(H,24,25)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0485 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -4.71817	SlogP: 3.72819	Reactive groups: 0

Topological Properties
Globularity: 0.224484	Sterimol/B1: 2.31916	Sterimol/B2: 5.08432	Sterimol/B3: 5.51986
Sterimol/B4: 6.88004	Sterimol/L: 13.7165

Surface and Volume Properties
Accessible surface: 578.401	Positive charged surface: 300.76	Negative charged surface: 271.862	Volume: 329.5
Hydrophobic surface: 453.1	Hydrophilic surface: 125.301

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.