MMsINC Database Search


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MMsINC code: MMs01084535

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₄

SMILES:

Clc1cc(C(=O)Nc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H8Cl2N2O4/c14-7-1-3-9(4-2-7)16-13(19)10-5-8(15)6-11(12(10)18)17(20)21/h1-6,18H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.61 kcal/mol

Physical Properties
Molecular Weight: 327.123 g/mol	logS: -5.25173	SlogP: 3.8595	Reactive groups: 0

Topological Properties
Globularity: 0.021344	Sterimol/B1: 2.11064	Sterimol/B2: 3.21974	Sterimol/B3: 3.52081
Sterimol/B4: 6.45789	Sterimol/L: 16.49

Surface and Volume Properties
Accessible surface: 502.992	Positive charged surface: 175.676	Negative charged surface: 327.315	Volume: 254.75
Hydrophobic surface: 362.52	Hydrophilic surface: 140.472

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.