MMsINC Database Search


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MMsINC code: MMs00022158

Type: Ionized
Formula: C₈H₅N₂O₇-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5878 kcal/mol

Physical Properties
Molecular Weight: 241.135 g/mol	logS: -2.89471	SlogP: -0.49903	Reactive groups: 0

Topological Properties
Globularity: 0.0884078	Sterimol/B1: 2.53729	Sterimol/B2: 3.42457	Sterimol/B3: 4.02268
Sterimol/B4: 6.30443	Sterimol/L: 10.305

Surface and Volume Properties
Accessible surface: 384.317	Positive charged surface: 116.041	Negative charged surface: 268.276	Volume: 172.75
Hydrophobic surface: 110.34	Hydrophilic surface: 273.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00022157
ALFAAESAR-ZINC01761868