MMsINC Database Search


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MMsINC code: MMs00046816

Type: Neutral
Formula: C₁₃H₉ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2ccccc2O)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H9ClN2O4/c14-10-6-5-8(7-11(10)16(19)20)15-13(18)9-3-1-2-4-12(9)17/h1-7,17H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1711 kcal/mol

Physical Properties
Molecular Weight: 292.678 g/mol	logS: -4.51744	SlogP: 3.2061	Reactive groups: 0

Topological Properties
Globularity: 0.016468	Sterimol/B1: 2.27133	Sterimol/B2: 2.88376	Sterimol/B3: 2.91581
Sterimol/B4: 5.83802	Sterimol/L: 15.2615

Surface and Volume Properties
Accessible surface: 479.108	Positive charged surface: 205.459	Negative charged surface: 273.649	Volume: 240.625
Hydrophobic surface: 333.331	Hydrophilic surface: 145.777

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.