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MMsINC code: MMs01004190

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(=O)NCCC

InChI:

InChI=1/C15H19N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h3-6,10,18H,2,7-9H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3616 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.58393	SlogP: 1.35277	Reactive groups: 0

Topological Properties
Globularity: 0.0314815	Sterimol/B1: 2.98179	Sterimol/B2: 3.44831	Sterimol/B3: 4.37651
Sterimol/B4: 5.03459	Sterimol/L: 18.7133

Surface and Volume Properties
Accessible surface: 550.796	Positive charged surface: 363.106	Negative charged surface: 183.684	Volume: 274.375
Hydrophobic surface: 376.058	Hydrophilic surface: 174.738

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.