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MMsINC code: MMs01683137

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OC(CNCC(=O)NC1CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c17-12(7-14-8-13(18)15-10-3-4-10)9-1-5-11(6-2-9)16(19)20/h1-2,5-6,10,12,14,17H,3-4,7-8H2,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6573 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.43802	SlogP: 0.5919	Reactive groups: 0

Topological Properties
Globularity: 0.0441651	Sterimol/B1: 2.45087	Sterimol/B2: 3.22887	Sterimol/B3: 3.81591
Sterimol/B4: 4.78907	Sterimol/L: 18.3142

Surface and Volume Properties
Accessible surface: 542.742	Positive charged surface: 312.094	Negative charged surface: 230.648	Volume: 257.75
Hydrophobic surface: 308.424	Hydrophilic surface: 234.318

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.