MMsINC Database Search


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MMsINC code: MMs02813149

Type: Neutral
Formula: C₉H₆N₂O₈

SMILES:

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

InChI:

InChI=1/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4547 kcal/mol

Physical Properties
Molecular Weight: 270.153 g/mol	logS: -2.96561	SlogP: 0.40477	Reactive groups: 0

Topological Properties
Globularity: 0.0760297	Sterimol/B1: 2.55731	Sterimol/B2: 3.63569	Sterimol/B3: 4.15064
Sterimol/B4: 6.54575	Sterimol/L: 12.5562

Surface and Volume Properties
Accessible surface: 425.691	Positive charged surface: 174.89	Negative charged surface: 250.801	Volume: 196.125
Hydrophobic surface: 104.686	Hydrophilic surface: 321.005

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02813150
PUBCHEM-ZINC01529911