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MMsINC code: MMs03817483

Type: Neutral
Formula: C₁₈H₁₄BrClN₂O₂

SMILES:

Brc1ccc(cc1)-c1nn(c(CC)c1C(O)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H14BrClN2O2/c1-2-15-16(18(23)24)17(11-3-5-12(19)6-4-11)21-22(15)14-9-7-13(20)8-10-14/h3-10H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2975 kcal/mol

Physical Properties
Molecular Weight: 405.679 g/mol	logS: -6.24321	SlogP: 5.21577	Reactive groups: 0

Topological Properties
Globularity: 0.0699782	Sterimol/B1: 2.39811	Sterimol/B2: 2.54421	Sterimol/B3: 4.26483
Sterimol/B4: 7.31404	Sterimol/L: 17.8153

Surface and Volume Properties
Accessible surface: 594.939	Positive charged surface: 242.042	Negative charged surface: 352.897	Volume: 328.75
Hydrophobic surface: 481.939	Hydrophilic surface: 113

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03817484
PUBCHEM-ZINC06604083