MMsINC Database Search


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MMsINC code: MMs00095931

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCCN(CC1)C

InChI:

InChI=1/C13H19N3O2/c1-14-6-3-7-15(9-8-14)11-12-4-2-5-13(10-12)16(17)18/h2,4-5,10H,3,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9711 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.29506	SlogP: 1.9987	Reactive groups: 0

Topological Properties
Globularity: 0.108018	Sterimol/B1: 2.55856	Sterimol/B2: 3.16301	Sterimol/B3: 3.84534
Sterimol/B4: 6.14064	Sterimol/L: 13.2298

Surface and Volume Properties
Accessible surface: 470.243	Positive charged surface: 325.4	Negative charged surface: 144.842	Volume: 245.5
Hydrophobic surface: 381.062	Hydrophilic surface: 89.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00095932
ASINEX-ZINC00236608