MMsINC Database Search


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MMsINC code: MMs00588270

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C13H9ClN2O3/c14-10-4-2-5-11(8-10)15-13(17)9-3-1-6-12(7-9)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)=73.9148 kcal/mol

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

Topological Properties
Globularity: 0.017607	Sterimol/B1: 2.49352	Sterimol/B2: 2.65329	Sterimol/B3: 2.98372
Sterimol/B4: 6.66736	Sterimol/L: 15.2842

Surface and Volume Properties
Accessible surface: 472.703	Positive charged surface: 177.85	Negative charged surface: 294.853	Volume: 233.875
Hydrophobic surface: 355.047	Hydrophilic surface: 117.656

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.