MMsINC Database Search


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MMsINC code: MMs00022157

Type: Neutral
Formula: C₈H₆N₂O₇

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(O)=O

InChI:

InChI=1/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1876 kcal/mol

Physical Properties
Molecular Weight: 242.143 g/mol	logS: -2.63426	SlogP: 0.83567	Reactive groups: 0

Topological Properties
Globularity: 0.0856595	Sterimol/B1: 2.43326	Sterimol/B2: 3.71927	Sterimol/B3: 4.15064
Sterimol/B4: 6.54574	Sterimol/L: 11.1888

Surface and Volume Properties
Accessible surface: 394.072	Positive charged surface: 169.937	Negative charged surface: 224.135	Volume: 179.875
Hydrophobic surface: 111.712	Hydrophilic surface: 282.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00022158
ALFAAESAR-ZINC01761868