MMsINC Database Search


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MMsINC code: MMs02161721

Type: Neutral
Formula: C₉H₈N₂O₈

SMILES:

O(C)c1c(C(O)=O)c(OC)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C9H8N2O8/c1-18-7-4(10(14)15)3-5(11(16)17)8(19-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0938 kcal/mol

Physical Properties
Molecular Weight: 272.169 g/mol	logS: -3.0355	SlogP: 1.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0825164	Sterimol/B1: 2.39367	Sterimol/B2: 3.31817	Sterimol/B3: 4.11766
Sterimol/B4: 6.29286	Sterimol/L: 11.0779

Surface and Volume Properties
Accessible surface: 418.845	Positive charged surface: 216.801	Negative charged surface: 202.044	Volume: 206.25
Hydrophobic surface: 189.753	Hydrophilic surface: 229.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02161722
MAYBRIDGE-ZINC03139054