MMsINC Database Search


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MMsINC code: MMs02715024

Type: Neutral
Formula: C₁₆H₁₃Br₂N₃O₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2[nH]c3c(n2)cccc3)c1OCC

InChI:

InChI=1/C16H13Br2N3O2/c1-2-23-14-10(7-9(17)8-11(14)18)15(22)21-16-19-12-5-3-4-6-13(12)20-16/h3-8H,2H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3968 kcal/mol

Physical Properties
Molecular Weight: 439.107 g/mol	logS: -6.93468	SlogP: 4.7389	Reactive groups: 0

Topological Properties
Globularity: 0.0131229	Sterimol/B1: 2.12129	Sterimol/B2: 2.57404	Sterimol/B3: 2.96598
Sterimol/B4: 10.2444	Sterimol/L: 16.6445

Surface and Volume Properties
Accessible surface: 587.892	Positive charged surface: 258.442	Negative charged surface: 329.45	Volume: 322.625
Hydrophobic surface: 482.703	Hydrophilic surface: 105.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.