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MMsINC code: MMs01724911

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

o1nc(nc1CCN(CC)CC)-c1ccccc1

InChI:

InChI=1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0822 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.77107	SlogP: 2.62087	Reactive groups: 0

Topological Properties
Globularity: 0.0456718	Sterimol/B1: 2.56626	Sterimol/B2: 3.01793	Sterimol/B3: 3.88229
Sterimol/B4: 5.92003	Sterimol/L: 15.9392

Surface and Volume Properties
Accessible surface: 516.67	Positive charged surface: 339.342	Negative charged surface: 177.328	Volume: 254.5
Hydrophobic surface: 425.127	Hydrophilic surface: 91.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01724912
FDA-ZINC00001874