MMsINC Database Search


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MMsINC code: MMs01755439

Type: Neutral
Formula: C₁₄H₁₀Br₂N₂O₂

SMILES:

Brc1c2nc(oc2cc(Br)c1N)-c1ccc(OC)cc1

InChI:

InChI=1/C14H10Br2N2O2/c1-19-8-4-2-7(3-5-8)14-18-13-10(20-14)6-9(15)12(17)11(13)16/h2-6H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2302 kcal/mol

Physical Properties
Molecular Weight: 398.054 g/mol	logS: -6.65259	SlogP: 4.6106	Reactive groups: 0

Topological Properties
Globularity: 0.00302466	Sterimol/B1: 2.37504	Sterimol/B2: 2.37506	Sterimol/B3: 4.49897
Sterimol/B4: 4.9083	Sterimol/L: 17.1757

Surface and Volume Properties
Accessible surface: 532.996	Positive charged surface: 250.042	Negative charged surface: 282.954	Volume: 282.125
Hydrophobic surface: 452.11	Hydrophilic surface: 80.886

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.