MMsINC Database Search


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MMsINC code: MMs03368272

Type: Neutral
Formula: C₁₃H₈Br₂N₂O

SMILES:

Brc1cc(cc(Br)c1N)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H8Br2N2O/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3354 kcal/mol

Physical Properties
Molecular Weight: 368.028 g/mol	logS: -6.60221	SlogP: 4.602	Reactive groups: 0

Topological Properties
Globularity: 3.50377e-07	Sterimol/B1: 2.1665	Sterimol/B2: 2.16752	Sterimol/B3: 4.30737
Sterimol/B4: 5.70861	Sterimol/L: 14.472

Surface and Volume Properties
Accessible surface: 495.432	Positive charged surface: 189.286	Negative charged surface: 306.146	Volume: 255
Hydrophobic surface: 417.696	Hydrophilic surface: 77.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.