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MMsINC code: MMs02423471

Type: Neutral
Formula: C₁₂H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1NCCN(CC)CC

InChI:

InChI=1/C12H19N3O2/c1-3-14(4-2)10-9-13-11-7-5-6-8-12(11)15(16)17/h5-8,13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3641 kcal/mol

Physical Properties
Molecular Weight: 237.303 g/mol	logS: -2.52388	SlogP: 2.3485	Reactive groups: 0

Topological Properties
Globularity: 0.0807638	Sterimol/B1: 2.25257	Sterimol/B2: 3.004	Sterimol/B3: 4.31711
Sterimol/B4: 6.70199	Sterimol/L: 13.5661

Surface and Volume Properties
Accessible surface: 484.804	Positive charged surface: 297.676	Negative charged surface: 187.129	Volume: 239.5
Hydrophobic surface: 354.968	Hydrophilic surface: 129.836

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

MMs02423472
NCID-ZINC04982910