MMsINC Database Search


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MMsINC code: MMs00673833

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₄

SMILES:

Brc1ccc(nc1)NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H10BrN3O4/c1-21-11-4-2-8(6-10(11)17(19)20)13(18)16-12-5-3-9(14)7-15-12/h2-7H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7664 kcal/mol

Physical Properties
Molecular Weight: 352.144 g/mol	logS: -4.33899	SlogP: 3.0132	Reactive groups: 0

Topological Properties
Globularity: 0.00366411	Sterimol/B1: 2.32607	Sterimol/B2: 2.36009	Sterimol/B3: 2.38933
Sterimol/B4: 6.93402	Sterimol/L: 17.5076

Surface and Volume Properties
Accessible surface: 524.978	Positive charged surface: 253.379	Negative charged surface: 271.599	Volume: 264.25
Hydrophobic surface: 389.43	Hydrophilic surface: 135.548

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.