MMsINC Database Search


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MMsINC code: MMs00187318

Type: Neutral
Formula: C₁₃H₉Br₂NO₃

SMILES:

Brc1cc(NC(=O)\C=C\c2occc2)cc(Br)c1O

InChI:

InChI=1/C13H9Br2NO3/c14-10-6-8(7-11(15)13(10)18)16-12(17)4-3-9-2-1-5-19-9/h1-7,18H,(H,16,17)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5207 kcal/mol

Physical Properties
Molecular Weight: 387.027 g/mol	logS: -5.43109	SlogP: 4.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0119999	Sterimol/B1: 2.83823	Sterimol/B2: 2.97995	Sterimol/B3: 4.63815
Sterimol/B4: 4.97902	Sterimol/L: 16.5464

Surface and Volume Properties
Accessible surface: 530.467	Positive charged surface: 190.753	Negative charged surface: 339.714	Volume: 270.5
Hydrophobic surface: 443.674	Hydrophilic surface: 86.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.