MMsINC Database Search


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MMsINC code: MMs02023359

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H13BrN2O2/c1-10-8-11(18)6-7-14(10)20-17(22)16(21)13-9-19-15-5-3-2-4-12(13)15/h2-9,19H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0341 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.22698	SlogP: 4.06022	Reactive groups: 0

Topological Properties
Globularity: 0.0116598	Sterimol/B1: 2.07784	Sterimol/B2: 2.18897	Sterimol/B3: 3.07123
Sterimol/B4: 6.68459	Sterimol/L: 17.9969

Surface and Volume Properties
Accessible surface: 546.925	Positive charged surface: 247.844	Negative charged surface: 294.061	Volume: 293.875
Hydrophobic surface: 442.327	Hydrophilic surface: 104.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.