MMsINC Database Search


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MMsINC code: MMs01092746

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H15BrN2O3/c1-20-12-5-3-10(7-13(12)21-2)8-15(19)18-14-6-4-11(16)9-17-14/h3-7,9H,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.293 kcal/mol

Physical Properties
Molecular Weight: 351.2 g/mol	logS: -3.66061	SlogP: 3.04247	Reactive groups: 0

Topological Properties
Globularity: 0.113421	Sterimol/B1: 2.18764	Sterimol/B2: 4.16127	Sterimol/B3: 4.69626
Sterimol/B4: 7.3035	Sterimol/L: 16.8545

Surface and Volume Properties
Accessible surface: 575.478	Positive charged surface: 374.669	Negative charged surface: 200.809	Volume: 290
Hydrophobic surface: 501.86	Hydrophilic surface: 73.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.