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MMsINC code: MMs03263508

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)NCCNCCCC

InChI:

InChI=1/C13H19N3O4/c1-2-3-7-14-8-9-15-13(18)10-5-4-6-11(12(10)17)16(19)20/h4-6,14,17H,2-3,7-9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0963 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -2.77043	SlogP: 1.4199	Reactive groups: 0

Topological Properties
Globularity: 0.0114261	Sterimol/B1: 2.3997	Sterimol/B2: 2.45087	Sterimol/B3: 3.66872
Sterimol/B4: 4.80677	Sterimol/L: 19.9737

Surface and Volume Properties
Accessible surface: 553.045	Positive charged surface: 359.272	Negative charged surface: 193.773	Volume: 263.875
Hydrophobic surface: 361.437	Hydrophilic surface: 191.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03263509
PUBCHEM-ZINC05419876