MMsINC Database Search


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MMsINC code: MMs03630672

Type: Neutral
Formula: C₁₆H₁₄Br₂N₂O

SMILES:

Brc1cc(cc(Br)c1N)-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C16H14Br2N2O/c1-8(2)9-3-4-14-13(7-9)20-16(21-14)10-5-11(17)15(19)12(18)6-10/h3-8H,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6393 kcal/mol

Physical Properties
Molecular Weight: 410.109 g/mol	logS: -8.10657	SlogP: 5.7254	Reactive groups: 0

Topological Properties
Globularity: 0.0269656	Sterimol/B1: 2.37414	Sterimol/B2: 4.87508	Sterimol/B3: 4.89833
Sterimol/B4: 5.09467	Sterimol/L: 16.6714

Surface and Volume Properties
Accessible surface: 570.681	Positive charged surface: 261.024	Negative charged surface: 309.657	Volume: 308.25
Hydrophobic surface: 452.847	Hydrophilic surface: 117.834

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.