MMsINC Database Search


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MMsINC code: MMs00048172

Type: Neutral
Formula: C₁₂H₉BrClN₃O

SMILES:

Brc1cc(NC(=O)Nc2ccccc2)c(Cl)nc1

InChI:

InChI=1/C12H9BrClN3O/c13-8-6-10(11(14)15-7-8)17-12(18)16-9-4-2-1-3-5-9/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0264 kcal/mol

Physical Properties
Molecular Weight: 326.581 g/mol	logS: -4.12985	SlogP: 4.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0423806	Sterimol/B1: 3.04511	Sterimol/B2: 3.52894	Sterimol/B3: 4.39783
Sterimol/B4: 5.6979	Sterimol/L: 14.4183

Surface and Volume Properties
Accessible surface: 493.39	Positive charged surface: 211.535	Negative charged surface: 281.855	Volume: 246.5
Hydrophobic surface: 418.577	Hydrophilic surface: 74.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.