MMsINC Database Search


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MMsINC code: MMs01051138

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1ccc(NC(=O)CN2Cc3c(cccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.401 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -4.63424	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.0783825	Sterimol/B1: 3.03421	Sterimol/B2: 3.84683	Sterimol/B3: 4.97095
Sterimol/B4: 5.1889	Sterimol/L: 16.7581

Surface and Volume Properties
Accessible surface: 550.088	Positive charged surface: 274.495	Negative charged surface: 275.594	Volume: 285.25
Hydrophobic surface: 464.418	Hydrophilic surface: 85.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.