MMsINC Database Search


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MMsINC code: MMs00049755

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

[O-][n+]1c2c([n+]([O-])cc1C)cccc2

InChI:

InChI=1/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3168 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.66405	SlogP: 0.41502	Reactive groups: 0

Topological Properties
Globularity: 0.0127887	Sterimol/B1: 2.09916	Sterimol/B2: 2.51204	Sterimol/B3: 3.5789
Sterimol/B4: 5.40473	Sterimol/L: 10.9502

Surface and Volume Properties
Accessible surface: 347.393	Positive charged surface: 162.794	Negative charged surface: 184.599	Volume: 160.625
Hydrophobic surface: 283.222	Hydrophilic surface: 64.171

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.