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MMsINC code: MMs02852419

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

O1N(Cc2c(cc([N+](=O)[O-])cc2)C1)CCOC(=O)N

InChI:

InChI=1/C11H13N3O5/c12-11(15)18-4-3-13-6-8-1-2-10(14(16)17)5-9(8)7-19-13/h1-2,5H,3-4,6-7H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2724 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -2.54196	SlogP: 1.4701	Reactive groups: 1

Topological Properties
Globularity: 0.0305595	Sterimol/B1: 2.73635	Sterimol/B2: 3.05693	Sterimol/B3: 3.56546
Sterimol/B4: 5.22698	Sterimol/L: 14.9389

Surface and Volume Properties
Accessible surface: 475.269	Positive charged surface: 290.138	Negative charged surface: 185.131	Volume: 228
Hydrophobic surface: 261.738	Hydrophilic surface: 213.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.