MMsINC Database Search


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MMsINC code: MMs02372277

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1c2[nH]c-3c(CC(=O)Nc4c-3cccc4)c2ccc1

InChI:

InChI=1/C16H11BrN2O/c17-12-6-3-5-9-11-8-14(20)18-13-7-2-1-4-10(13)15(11)19-16(9)12/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5016 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.54631	SlogP: 4.09197	Reactive groups: 0

Topological Properties
Globularity: 0.0479021	Sterimol/B1: 2.5649	Sterimol/B2: 3.68112	Sterimol/B3: 3.73873
Sterimol/B4: 7.09495	Sterimol/L: 13.766

Surface and Volume Properties
Accessible surface: 484.472	Positive charged surface: 216.064	Negative charged surface: 263.446	Volume: 264
Hydrophobic surface: 404.612	Hydrophilic surface: 79.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.