MMsINC Database Search


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MMsINC code: MMs00644862

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H11ClN2O3/c1-9-5-6-10(7-13(9)15)14(18)16-11-3-2-4-12(8-11)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2404 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.03986	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0190988	Sterimol/B1: 2.85017	Sterimol/B2: 2.85114	Sterimol/B3: 4.50889
Sterimol/B4: 4.69381	Sterimol/L: 15.5173

Surface and Volume Properties
Accessible surface: 502.554	Positive charged surface: 207.542	Negative charged surface: 295.011	Volume: 249.125
Hydrophobic surface: 381.607	Hydrophilic surface: 120.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.