MMsINC Database Search


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MMsINC code: MMs02683828

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)C)C(CC)CC

InChI:

InChI=1/C13H18N2O3/c1-4-10(5-2)13(16)14-11-7-6-9(3)12(8-11)15(17)18/h6-8,10H,4-5H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7366 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.97901	SlogP: 3.27792	Reactive groups: 0

Topological Properties
Globularity: 0.0930131	Sterimol/B1: 2.22884	Sterimol/B2: 2.61024	Sterimol/B3: 4.94204
Sterimol/B4: 5.9191	Sterimol/L: 13.9888

Surface and Volume Properties
Accessible surface: 487.477	Positive charged surface: 283.506	Negative charged surface: 203.971	Volume: 245.625
Hydrophobic surface: 343.505	Hydrophilic surface: 143.972

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.