MMsINC Database Search


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MMsINC code: MMs00603228

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3456 kcal/mol

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

Topological Properties
Globularity: 0.103902	Sterimol/B1: 3.22658	Sterimol/B2: 3.43287	Sterimol/B3: 4.26731
Sterimol/B4: 6.19526	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 537.284	Positive charged surface: 243.68	Negative charged surface: 293.604	Volume: 282.75
Hydrophobic surface: 458.509	Hydrophilic surface: 78.775

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.