MMsINC Database Search


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MMsINC code: MMs03006588

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(CC)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-2-17(14-6-4-3-5-7-14)16(19)12-13-8-10-15(11-9-13)18(20)21/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1455 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.42779	SlogP: 3.19037	Reactive groups: 0

Topological Properties
Globularity: 0.130215	Sterimol/B1: 2.527	Sterimol/B2: 2.92569	Sterimol/B3: 4.54459
Sterimol/B4: 7.19097	Sterimol/L: 15.1851

Surface and Volume Properties
Accessible surface: 529.742	Positive charged surface: 276.167	Negative charged surface: 253.575	Volume: 273.25
Hydrophobic surface: 407.222	Hydrophilic surface: 122.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.