MMsINC Database Search


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MMsINC code: MMs01086436

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)NC

InChI:

InChI=1/C8H8N2O4/c1-9-8(12)6-4-5(10(13)14)2-3-7(6)11/h2-4,11H,1H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7034 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -1.95929	SlogP: 0.66	Reactive groups: 0

Topological Properties
Globularity: 0.01527	Sterimol/B1: 2.3495	Sterimol/B2: 2.39898	Sterimol/B3: 4.34246
Sterimol/B4: 5.22707	Sterimol/L: 11.3944

Surface and Volume Properties
Accessible surface: 372.732	Positive charged surface: 208.89	Negative charged surface: 163.842	Volume: 163.875
Hydrophobic surface: 202.792	Hydrophilic surface: 169.94

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.