MMsINC Database Search


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MMsINC code: MMs01242914

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C12H16N2O3/c1-2-3-4-9-13-12(15)10-5-7-11(8-6-10)14(16)17/h5-8H,2-4,9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1546 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.88066	SlogP: 2.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0133693	Sterimol/B1: 2.37522	Sterimol/B2: 2.37619	Sterimol/B3: 3.76389
Sterimol/B4: 4.36035	Sterimol/L: 17.573

Surface and Volume Properties
Accessible surface: 487.28	Positive charged surface: 280.666	Negative charged surface: 206.613	Volume: 229.5
Hydrophobic surface: 339.107	Hydrophilic surface: 148.173

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.