MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03638938

Type: Neutral
Formula: C₁₆H₁₀BrClN₂O₂

SMILES:

Brc1ccc(-n2nc(cc2C(O)=O)-c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H10BrClN2O2/c17-11-3-7-13(8-4-11)20-15(16(21)22)9-14(19-20)10-1-5-12(18)6-2-10/h1-9H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3012 kcal/mol

Physical Properties
Molecular Weight: 377.625 g/mol	logS: -5.88097	SlogP: 4.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0264049	Sterimol/B1: 2.77247	Sterimol/B2: 3.01179	Sterimol/B3: 3.02784
Sterimol/B4: 6.9147	Sterimol/L: 17.6536

Surface and Volume Properties
Accessible surface: 552.06	Positive charged surface: 207.997	Negative charged surface: 344.063	Volume: 293.375
Hydrophobic surface: 450.32	Hydrophilic surface: 101.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03638939
PUBCHEM-ZINC06251470