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MMsINC code: MMs01802711

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCCCCC(=O)NCC(O)=O

InChI:

InChI=1/C16H19N3O4/c20-14(17-10-15(21)22)8-2-1-5-9-19-11-18-13-7-4-3-6-12(13)16(19)23/h3-4,6-7,11H,1-2,5,8-10H2,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0593 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.63738	SlogP: 1.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0365609	Sterimol/B1: 2.28797	Sterimol/B2: 3.30561	Sterimol/B3: 3.87059
Sterimol/B4: 5.64966	Sterimol/L: 21.1723

Surface and Volume Properties
Accessible surface: 597.647	Positive charged surface: 399.029	Negative charged surface: 198.618	Volume: 298.25
Hydrophobic surface: 376.189	Hydrophilic surface: 221.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01802712
IBS-ZINC02206694