MMsINC Database Search


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MMsINC code: MMs02330394

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(c2c(cccc2)C(=C1)C(O)C([N+](=O)[O-])C)C

InChI:

InChI=1/C13H14N2O4/c1-8(15(18)19)13(17)10-7-12(16)14(2)11-6-4-3-5-9(10)11/h3-8,13,17H,1-2H3/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5952 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -3.00417	SlogP: 1.0725	Reactive groups: 1

Topological Properties
Globularity: 0.0958535	Sterimol/B1: 2.418	Sterimol/B2: 4.22545	Sterimol/B3: 4.55289
Sterimol/B4: 6.17946	Sterimol/L: 12.2915

Surface and Volume Properties
Accessible surface: 441.739	Positive charged surface: 232.74	Negative charged surface: 208.999	Volume: 233.5
Hydrophobic surface: 277.004	Hydrophilic surface: 164.735

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.