MMsINC Database Search


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MMsINC code: MMs00558541

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H13BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4533 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.18202	SlogP: 2.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0650958	Sterimol/B1: 2.1833	Sterimol/B2: 3.79316	Sterimol/B3: 4.31644
Sterimol/B4: 7.20339	Sterimol/L: 16.5986

Surface and Volume Properties
Accessible surface: 565.329	Positive charged surface: 265	Negative charged surface: 300.329	Volume: 301.625
Hydrophobic surface: 455.62	Hydrophilic surface: 109.709

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

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Ions/Tautomers related molecules: no related molecules available.