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MMsINC code: MMs01806021

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCOC(C)C

InChI:

InChI=1/C16H19N3O2/c1-11(2)21-9-5-8-19-10-17-14-12-6-3-4-7-13(12)18-15(14)16(19)20/h3-4,6-7,10-11,18H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7536 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.42339	SlogP: 3.0986	Reactive groups: 0

Topological Properties
Globularity: 0.0420276	Sterimol/B1: 2.43037	Sterimol/B2: 3.22778	Sterimol/B3: 4.7197
Sterimol/B4: 4.92201	Sterimol/L: 18.2755

Surface and Volume Properties
Accessible surface: 554.591	Positive charged surface: 367.086	Negative charged surface: 181.833	Volume: 280.875
Hydrophobic surface: 407.206	Hydrophilic surface: 147.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.