MMsINC Database Search


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MMsINC code: MMs02724199

Type: Neutral
Formula: C₁₁H₉Br₂N₃O

SMILES:

Brc1cc(Br)ccc1NC(=O)c1nn(cc1)C

InChI:

InChI=1/C11H9Br2N3O/c1-16-5-4-10(15-16)11(17)14-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6196 kcal/mol

Physical Properties
Molecular Weight: 359.021 g/mol	logS: -4.01862	SlogP: 3.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0173073	Sterimol/B1: 2.24114	Sterimol/B2: 3.08821	Sterimol/B3: 3.95063
Sterimol/B4: 5.32821	Sterimol/L: 15.8336

Surface and Volume Properties
Accessible surface: 493.455	Positive charged surface: 208.947	Negative charged surface: 284.508	Volume: 250.5
Hydrophobic surface: 418.061	Hydrophilic surface: 75.394

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.