MMsINC Database Search


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MMsINC code: MMs00587083

Type: Neutral
Formula: C₁₄H₈N₂O₅

SMILES:

O1C(=N\C(=C/c2occc2)\C1=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H8N2O5/c17-14-11(8-9-4-3-7-20-9)15-13(21-14)10-5-1-2-6-12(10)16(18)19/h1-8H/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.894 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -5.59881	SlogP: 2.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0328284	Sterimol/B1: 2.42548	Sterimol/B2: 2.55056	Sterimol/B3: 3.28333
Sterimol/B4: 6.56775	Sterimol/L: 16.1136

Surface and Volume Properties
Accessible surface: 479.297	Positive charged surface: 217.741	Negative charged surface: 261.557	Volume: 240.75
Hydrophobic surface: 348.376	Hydrophilic surface: 130.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.