MMsINC Database Search


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MMsINC code: MMs00015220

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9141 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -2.61441	SlogP: -0.0833	Reactive groups: 0

Topological Properties
Globularity: 0.00877447	Sterimol/B1: 2.37704	Sterimol/B2: 2.37934	Sterimol/B3: 3.67606
Sterimol/B4: 5.47554	Sterimol/L: 12.8522

Surface and Volume Properties
Accessible surface: 390.328	Positive charged surface: 155.448	Negative charged surface: 234.88	Volume: 182
Hydrophobic surface: 187.25	Hydrophilic surface: 203.078

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:

MMs00015219
ACROSORGANICS-ZINC03833955