MMsINC Database Search


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MMsINC code: MMs00079742

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-11(2)12-3-7-14(8-4-12)17-16(19)13-5-9-15(10-6-13)18(20)21/h3-11H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0057 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -5.64946	SlogP: 3.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0294387	Sterimol/B1: 2.49653	Sterimol/B2: 2.97744	Sterimol/B3: 4.25838
Sterimol/B4: 4.55219	Sterimol/L: 17.9055

Surface and Volume Properties
Accessible surface: 523.916	Positive charged surface: 270.627	Negative charged surface: 253.289	Volume: 270.5
Hydrophobic surface: 366.53	Hydrophilic surface: 157.386

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.