MMsINC Database Search


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MMsINC code: MMs00554573

Type: Neutral
Formula: C₉H₈N₂O₄

SMILES:

OC(=O)c1ccccc1N\C=C/[N+](=O)[O-]

InChI:

InChI=1/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.906 kcal/mol

Physical Properties
Molecular Weight: 208.173 g/mol	logS: -1.95077	SlogP: 1.5446	Reactive groups: 1

Topological Properties
Globularity: 0.00123772	Sterimol/B1: 2.15322	Sterimol/B2: 2.18681	Sterimol/B3: 3.53746
Sterimol/B4: 6.22905	Sterimol/L: 12.2969

Surface and Volume Properties
Accessible surface: 382.677	Positive charged surface: 195.531	Negative charged surface: 187.146	Volume: 175.5
Hydrophobic surface: 226.498	Hydrophilic surface: 156.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00554574
CHEMBLOCK-ZINC04498763