MMsINC Database Search


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MMsINC code: MMs00603229

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1ccc(N2C(=O)C(Nc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C16H13BrN2O2/c17-11-6-8-13(9-7-11)19-15(20)10-14(16(19)21)18-12-4-2-1-3-5-12/h1-9,14,18H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3748 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -4.58024	SlogP: 3.1931	Reactive groups: 0

Topological Properties
Globularity: 0.114484	Sterimol/B1: 2.77994	Sterimol/B2: 3.5928	Sterimol/B3: 3.76606
Sterimol/B4: 6.04974	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 536.491	Positive charged surface: 241.551	Negative charged surface: 294.94	Volume: 284.125
Hydrophobic surface: 457.02	Hydrophilic surface: 79.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.