MMsINC Database Search


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MMsINC code: MMs00759231

Type: Neutral
Formula: C₁₃H₉ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1

InChI:

InChI=1/C13H9ClN2O4/c14-8-1-3-9(4-2-8)15-13(18)11-7-10(16(19)20)5-6-12(11)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)=86.0265 kcal/mol

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

Topological Properties
Globularity: 0.0238146	Sterimol/B1: 2.14269	Sterimol/B2: 3.26872	Sterimol/B3: 3.85132
Sterimol/B4: 5.79682	Sterimol/L: 15.7584

Surface and Volume Properties
Accessible surface: 482.804	Positive charged surface: 194.092	Negative charged surface: 288.712	Volume: 238.625
Hydrophobic surface: 326.244	Hydrophilic surface: 156.56

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.