MMsINC Database Search


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MMsINC code: MMs01811077

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)CC)cc2

InChI:

InChI=1/C16H13BrN2O3/c1-2-15(21)18-10-4-6-14-12(8-10)19-16(22-14)9-3-5-13(20)11(17)7-9/h3-8,20H,2H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6747 kcal/mol

Physical Properties
Molecular Weight: 361.195 g/mol	logS: -5.84021	SlogP: 4.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0102007	Sterimol/B1: 2.55956	Sterimol/B2: 3.17892	Sterimol/B3: 3.77807
Sterimol/B4: 7.28582	Sterimol/L: 17.6899

Surface and Volume Properties
Accessible surface: 560.565	Positive charged surface: 298.639	Negative charged surface: 261.927	Volume: 290.5
Hydrophobic surface: 418.102	Hydrophilic surface: 142.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.