MMsINC Database Search


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MMsINC code: MMs03241669

Type: Ionized
Formula: C₉H₉N₂O₅-

SMILES:

Oc1cc([N+](=O)[O-])c(N)cc1CCC(=O)[O-]

InChI:

InChI=1/C9H10N2O5/c10-6-3-5(1-2-9(13)14)8(12)4-7(6)11(15)16/h3-4,12H,1-2,10H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5634 kcal/mol

Physical Properties
Molecular Weight: 225.18 g/mol	logS: -1.70728	SlogP: -0.43493	Reactive groups: 0

Topological Properties
Globularity: 0.0468033	Sterimol/B1: 2.49279	Sterimol/B2: 3.12142	Sterimol/B3: 3.15666
Sterimol/B4: 5.25371	Sterimol/L: 12.7736

Surface and Volume Properties
Accessible surface: 394.807	Positive charged surface: 180.694	Negative charged surface: 214.113	Volume: 183.125
Hydrophobic surface: 142.562	Hydrophilic surface: 252.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03241668
PUBCHEM-ZINC05331262