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MMsINC code: MMs02389098

Type: Neutral
Formula: C₁₂H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(NCCN(CC)CC)cc1

InChI:

InChI=1/C12H19N3O2/c1-3-14(4-2)10-9-13-11-5-7-12(8-6-11)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)=64.883 kcal/mol

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

Topological Properties
Globularity: 0.0563466	Sterimol/B1: 2.36554	Sterimol/B2: 3.123	Sterimol/B3: 3.83107
Sterimol/B4: 6.11504	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 494.034	Positive charged surface: 303.296	Negative charged surface: 190.739	Volume: 241.125
Hydrophobic surface: 346.874	Hydrophilic surface: 147.16

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

MMs02389099
NCID-ZINC04522358