MMsINC Database Search


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MMsINC code: MMs01671060

Type: Neutral
Formula: C₁₂H₇BrClN₃O

SMILES:

Brc1cc2[nH]c(nc2nc1)-c1cc(Cl)ccc1O

InChI:

InChI=1/C12H7BrClN3O/c13-6-3-9-12(15-5-6)17-11(16-9)8-4-7(14)1-2-10(8)18/h1-5,18H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.049 kcal/mol

Physical Properties
Molecular Weight: 324.565 g/mol	logS: -5.93189	SlogP: 3.7464	Reactive groups: 0

Topological Properties
Globularity: 0.00230097	Sterimol/B1: 2.14735	Sterimol/B2: 2.25252	Sterimol/B3: 4.28451
Sterimol/B4: 4.74716	Sterimol/L: 15.2126

Surface and Volume Properties
Accessible surface: 472.829	Positive charged surface: 198.225	Negative charged surface: 274.604	Volume: 238.375
Hydrophobic surface: 378.982	Hydrophilic surface: 93.847

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.