MMsINC Database Search


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MMsINC code: MMs02161722

Type: Ionized
Formula: C₉H₇N₂O₈-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6619 kcal/mol

Physical Properties
Molecular Weight: 271.161 g/mol	logS: -3.29595	SlogP: -0.1163	Reactive groups: 0

Topological Properties
Globularity: 0.102767	Sterimol/B1: 3.0427	Sterimol/B2: 3.29622	Sterimol/B3: 3.83771
Sterimol/B4: 5.99738	Sterimol/L: 11.0776

Surface and Volume Properties
Accessible surface: 416.473	Positive charged surface: 175.929	Negative charged surface: 240.545	Volume: 202.125
Hydrophobic surface: 183.323	Hydrophilic surface: 233.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02161721
MAYBRIDGE-ZINC03139054