MMsINC Database Search


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MMsINC code: MMs00075456

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C13H9ClN2O3/c14-10-4-6-11(7-5-10)15-13(17)9-2-1-3-12(8-9)16(18)19/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9211 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -4.87939	SlogP: 3.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0141859	Sterimol/B1: 2.3229	Sterimol/B2: 2.51395	Sterimol/B3: 2.89325
Sterimol/B4: 6.26202	Sterimol/L: 16.4782

Surface and Volume Properties
Accessible surface: 470.639	Positive charged surface: 176.935	Negative charged surface: 293.703	Volume: 235.375
Hydrophobic surface: 351.89	Hydrophilic surface: 118.749

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.