MMsINC Database Search


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MMsINC code: MMs03951942

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O5/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(6-4-8)14(18)19/h3-7,10H,1-2H3,(H,13,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2183 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -3.30828	SlogP: 0.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0795285	Sterimol/B1: 2.50493	Sterimol/B2: 2.55388	Sterimol/B3: 5.20572
Sterimol/B4: 5.34408	Sterimol/L: 14.797

Surface and Volume Properties
Accessible surface: 474.074	Positive charged surface: 215.19	Negative charged surface: 258.883	Volume: 237.375
Hydrophobic surface: 249.409	Hydrophilic surface: 224.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03951941
VITASM-ZINC03188205