MMsINC Database Search


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MMsINC code: MMs01621922

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(Nc1ccc(cc1C)C)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-10-7-8-14(12(3)9-10)17-16(19)13-6-4-5-11(2)15(13)18(20)21/h4-9H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3385 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.93996	SlogP: 3.77236	Reactive groups: 0

Topological Properties
Globularity: 0.0267861	Sterimol/B1: 2.78969	Sterimol/B2: 3.29681	Sterimol/B3: 3.57385
Sterimol/B4: 5.72525	Sterimol/L: 15.7975

Surface and Volume Properties
Accessible surface: 522.345	Positive charged surface: 272.956	Negative charged surface: 249.39	Volume: 274.5
Hydrophobic surface: 434.538	Hydrophilic surface: 87.807

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.