MMsINC Database Search


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MMsINC code: MMs02739560

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C14H13BrN2O3/c1-19-11-5-9(6-12(7-11)20-2)14(18)17-13-4-3-10(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8786 kcal/mol

Physical Properties
Molecular Weight: 337.173 g/mol	logS: -3.59914	SlogP: 3.1136	Reactive groups: 0

Topological Properties
Globularity: 0.00629043	Sterimol/B1: 2.37887	Sterimol/B2: 2.39947	Sterimol/B3: 2.40932
Sterimol/B4: 7.08379	Sterimol/L: 16.9516

Surface and Volume Properties
Accessible surface: 540.2	Positive charged surface: 328.358	Negative charged surface: 211.842	Volume: 270.5
Hydrophobic surface: 463.445	Hydrophilic surface: 76.755

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.