MMsINC Database Search


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MMsINC code: MMs00050018

Type: Ionized
Formula: C₉H₇N₂O₇-

SMILES:

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

InChI:

InChI=1/C9H8N2O7/c12-8(13)2-1-5-3-6(10(15)16)9(14)7(4-5)11(17)18/h3-4,14H,1-2H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6904 kcal/mol

Physical Properties
Molecular Weight: 255.162 g/mol	logS: -2.77663	SlogP: -0.10893	Reactive groups: 0

Topological Properties
Globularity: 0.0659593	Sterimol/B1: 2.63344	Sterimol/B2: 3.38978	Sterimol/B3: 4.15699
Sterimol/B4: 6.18267	Sterimol/L: 12.315

Surface and Volume Properties
Accessible surface: 420.324	Positive charged surface: 147.188	Negative charged surface: 273.137	Volume: 195.375
Hydrophobic surface: 132.982	Hydrophilic surface: 287.342

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:

MMs00050017
APOLLO-ZINC01761765