MMsINC Database Search


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MMsINC code: MMs02774370

Type: Neutral
Formula: C₁₄H₁₄BrN₃O₃

SMILES:

Brc1ccc(nc1)NC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H14BrN3O3/c1-20-11-5-4-10(7-12(11)21-2)17-14(19)18-13-6-3-9(15)8-16-13/h3-8H,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8312 kcal/mol

Physical Properties
Molecular Weight: 352.188 g/mol	logS: -3.49632	SlogP: 3.5053	Reactive groups: 0

Topological Properties
Globularity: 0.02008	Sterimol/B1: 1.969	Sterimol/B2: 2.64053	Sterimol/B3: 3.03004
Sterimol/B4: 7.51943	Sterimol/L: 16.962

Surface and Volume Properties
Accessible surface: 558.811	Positive charged surface: 359.066	Negative charged surface: 199.745	Volume: 284.5
Hydrophobic surface: 464.949	Hydrophilic surface: 93.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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.