MMsINC Database Search


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MMsINC code: MMs00504556

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1OC

InChI:

InChI=1/C14H11ClN2O4/c1-21-13-7-6-9(8-11(13)15)16-14(18)10-4-2-3-5-12(10)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9188 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.92977	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0706925	Sterimol/B1: 2.86546	Sterimol/B2: 4.06392	Sterimol/B3: 4.95693
Sterimol/B4: 5.53617	Sterimol/L: 16.3516

Surface and Volume Properties
Accessible surface: 509.725	Positive charged surface: 248.166	Negative charged surface: 261.558	Volume: 259.875
Hydrophobic surface: 406.833	Hydrophilic surface: 102.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.