MMsINC Database Search


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MMsINC code: MMs02684138

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)C)C(C)(C)C

InChI:

InChI=1/C12H16N2O3/c1-8-5-6-9(7-10(8)14(16)17)13-11(15)12(2,3)4/h5-7H,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8032 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.15034	SlogP: 2.88782	Reactive groups: 0

Topological Properties
Globularity: 0.0647577	Sterimol/B1: 3.1607	Sterimol/B2: 3.2008	Sterimol/B3: 3.52889
Sterimol/B4: 5.54352	Sterimol/L: 13.2961

Surface and Volume Properties
Accessible surface: 454.314	Positive charged surface: 248.494	Negative charged surface: 205.821	Volume: 225.5
Hydrophobic surface: 304.183	Hydrophilic surface: 150.131

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.