MMsINC Database Search


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MMsINC code: MMs00643866

Type: Neutral
Formula: C₁₆H₁₀BrClN₂O

SMILES:

Brc1cc(NC(=O)c2ccc(Cl)cc2)c2ncccc2c1

InChI:

InChI=1/C16H10BrClN2O/c17-12-8-11-2-1-7-19-15(11)14(9-12)20-16(21)10-3-5-13(18)6-4-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8296 kcal/mol

Physical Properties
Molecular Weight: 361.626 g/mol	logS: -5.76809	SlogP: 4.903	Reactive groups: 0

Topological Properties
Globularity: 0.0120946	Sterimol/B1: 2.30426	Sterimol/B2: 2.98133	Sterimol/B3: 3.02018
Sterimol/B4: 8.41518	Sterimol/L: 15.9916

Surface and Volume Properties
Accessible surface: 535.254	Positive charged surface: 219.391	Negative charged surface: 310.327	Volume: 282.875
Hydrophobic surface: 485.322	Hydrophilic surface: 49.932

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.