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MMsINC code: MMs00291225

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCCCO)cc1

InChI:

InChI=1/C10H12N2O5/c13-5-1-4-11-8-3-2-7(10(14)15)6-9(8)12(16)17/h2-3,6,11,13H,1,4-5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6185 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -1.9402	SlogP: 1.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0168954	Sterimol/B1: 2.42547	Sterimol/B2: 2.50465	Sterimol/B3: 2.52573
Sterimol/B4: 6.74444	Sterimol/L: 14.8908

Surface and Volume Properties
Accessible surface: 446.311	Positive charged surface: 257.458	Negative charged surface: 188.853	Volume: 206.625
Hydrophobic surface: 209.389	Hydrophilic surface: 236.922

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00291226
ASINEX-ZINC03877941