MMsINC Database Search


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MMsINC code: MMs03355931

Type: Neutral
Formula: C₁₂H₇BrCl₂N₂O

SMILES:

Brc1cc(N=Nc2cc(Cl)cc(Cl)c2)c(O)cc1

InChI:

InChI=1/C12H7BrCl2N2O/c13-7-1-2-12(18)11(3-7)17-16-10-5-8(14)4-9(15)6-10/h1-6,18H/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3072 kcal/mol

Physical Properties
Molecular Weight: 346.011 g/mol	logS: -5.4747	SlogP: 5.8769	Reactive groups: 0

Topological Properties
Globularity: 0.00219002	Sterimol/B1: 2.14274	Sterimol/B2: 2.27201	Sterimol/B3: 4.99677
Sterimol/B4: 5.32962	Sterimol/L: 14.2555

Surface and Volume Properties
Accessible surface: 510.503	Positive charged surface: 158.163	Negative charged surface: 352.34	Volume: 252.125
Hydrophobic surface: 464.346	Hydrophilic surface: 46.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.