MMsINC Database Search


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MMsINC code: MMs00796024

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])CC(C)(C)C

InChI:

InChI=1/C12H16N2O3/c1-12(2,3)8-11(15)13-9-6-4-5-7-10(9)14(16)17/h4-7H,8H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4863 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -4.13199	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0711214	Sterimol/B1: 2.5548	Sterimol/B2: 3.1816	Sterimol/B3: 4.29809
Sterimol/B4: 6.05277	Sterimol/L: 13.2854

Surface and Volume Properties
Accessible surface: 451.174	Positive charged surface: 249.208	Negative charged surface: 201.967	Volume: 226.75
Hydrophobic surface: 304.823	Hydrophilic surface: 146.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.