MMsINC Database Search


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MMsINC code: MMs02192021

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C(NC1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O3/c16-13(14-11-4-2-1-3-5-11)10-6-8-12(9-7-10)15(17)18/h6-9,11H,1-5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3073 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.79238	SlogP: 2.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0486671	Sterimol/B1: 2.47317	Sterimol/B2: 2.68904	Sterimol/B3: 3.70538
Sterimol/B4: 5.0165	Sterimol/L: 15.9014

Surface and Volume Properties
Accessible surface: 472.251	Positive charged surface: 267.346	Negative charged surface: 204.906	Volume: 234.25
Hydrophobic surface: 355.232	Hydrophilic surface: 117.019

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.