MMsINC Database Search


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MMsINC code: MMs00102563

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(NC(C)c1ccccc1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-12(13-7-3-2-4-8-13)17-16(19)11-14-9-5-6-10-15(14)18(20)21/h2-10,12H,11H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2369 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.47782	SlogP: 3.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0912612	Sterimol/B1: 2.12298	Sterimol/B2: 2.30145	Sterimol/B3: 5.15857
Sterimol/B4: 7.17352	Sterimol/L: 15.9658

Surface and Volume Properties
Accessible surface: 521.791	Positive charged surface: 273.838	Negative charged surface: 247.953	Volume: 272.25
Hydrophobic surface: 416.577	Hydrophilic surface: 105.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.