MMsINC Database Search


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MMsINC code: MMs00596088

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(Cc1ccccc1)CC)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H16N2O3/c1-2-17(12-13-7-4-3-5-8-13)16(19)14-9-6-10-15(11-14)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)=99.5301 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.31036	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0939656	Sterimol/B1: 2.18678	Sterimol/B2: 3.44694	Sterimol/B3: 3.93461
Sterimol/B4: 7.63005	Sterimol/L: 14.7771

Surface and Volume Properties
Accessible surface: 498.183	Positive charged surface: 255.715	Negative charged surface: 242.469	Volume: 272.625
Hydrophobic surface: 377.285	Hydrophilic surface: 120.898

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.