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MMsINC code: MMs00812864

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

OCCN1CCN(CC1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H19N3O3/c17-10-9-14-5-7-15(8-6-14)11-12-3-1-2-4-13(12)16(18)19/h1-4,17H,5-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.303 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -1.89075	SlogP: 0.9711	Reactive groups: 0

Topological Properties
Globularity: 0.121602	Sterimol/B1: 2.49654	Sterimol/B2: 3.4254	Sterimol/B3: 3.91793
Sterimol/B4: 6.40037	Sterimol/L: 13.5878

Surface and Volume Properties
Accessible surface: 481.818	Positive charged surface: 338.82	Negative charged surface: 142.998	Volume: 253.375
Hydrophobic surface: 363.361	Hydrophilic surface: 118.457

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

MMs00812865
CHEMBRIDGE-ZINC04948650