MMsINC Database Search


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MMsINC code: MMs00724295

Type: Neutral
Formula: C₁₃H₈BrClN₂O₄

SMILES:

Brc1cc(C(=O)Nc2ccccc2Cl)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H8BrClN2O4/c14-7-5-8(12(18)11(6-7)17(20)21)13(19)16-10-4-2-1-3-9(10)15/h1-6,18H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3174 kcal/mol

Physical Properties
Molecular Weight: 371.574 g/mol	logS: -5.60783	SlogP: 3.9686	Reactive groups: 0

Topological Properties
Globularity: 0.0156626	Sterimol/B1: 2.2142	Sterimol/B2: 2.99982	Sterimol/B3: 3.46586
Sterimol/B4: 7.2565	Sterimol/L: 15.303

Surface and Volume Properties
Accessible surface: 512.086	Positive charged surface: 170.574	Negative charged surface: 341.512	Volume: 264.25
Hydrophobic surface: 377.582	Hydrophilic surface: 134.504

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.