MMsINC Database Search


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MMsINC code: MMs00324737

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)CC(C)(C)C

InChI:

InChI=1/C13H18N2O3/c1-9-7-10(15(17)18)5-6-11(9)14-12(16)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6392 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -4.29246	SlogP: 3.27792	Reactive groups: 0

Topological Properties
Globularity: 0.0600154	Sterimol/B1: 1.969	Sterimol/B2: 3.34667	Sterimol/B3: 3.56284
Sterimol/B4: 7.15709	Sterimol/L: 15.0564

Surface and Volume Properties
Accessible surface: 479.146	Positive charged surface: 270.051	Negative charged surface: 209.094	Volume: 241.5
Hydrophobic surface: 324.253	Hydrophilic surface: 154.893

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.