MMsINC Database Search


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MMsINC code: MMs00179367

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₄

SMILES:

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

InChI:

InChI=1/C14H12BrN3O4/c1-2-22-12-5-3-9(7-11(12)18(20)21)14(19)17-13-6-4-10(15)8-16-13/h3-8H,2H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5412 kcal/mol

Physical Properties
Molecular Weight: 366.171 g/mol	logS: -4.6662	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.00539351	Sterimol/B1: 2.38976	Sterimol/B2: 2.42652	Sterimol/B3: 2.88014
Sterimol/B4: 6.74948	Sterimol/L: 18.5215

Surface and Volume Properties
Accessible surface: 555.393	Positive charged surface: 267.821	Negative charged surface: 287.573	Volume: 281.5
Hydrophobic surface: 400.023	Hydrophilic surface: 155.37

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.