MMsINC Database Search


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MMsINC code: MMs00101381

Type: Neutral
Formula: C₁₂H₉ClN₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NCc1occc1

InChI:

InChI=1/C12H9ClN2O4/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9958 kcal/mol

Physical Properties
Molecular Weight: 280.667 g/mol	logS: -4.575	SlogP: 3.0376	Reactive groups: 0

Topological Properties
Globularity: 0.0334602	Sterimol/B1: 2.98488	Sterimol/B2: 3.49802	Sterimol/B3: 3.72112
Sterimol/B4: 4.81169	Sterimol/L: 15.3522

Surface and Volume Properties
Accessible surface: 476.05	Positive charged surface: 185.977	Negative charged surface: 290.073	Volume: 230.625
Hydrophobic surface: 341.065	Hydrophilic surface: 134.985

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.