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MMsINC code: MMs01794456

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(C)C)C(O)=O)C

InChI:

InChI=1/C16H19N3O4/c1-9(2)13(16(22)23)18-14(20)10(3)19-8-17-12-7-5-4-6-11(12)15(19)21/h4-10,13H,1-3H3,(H,18,20)(H,22,23)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4974 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.20811	SlogP: 1.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0952688	Sterimol/B1: 2.50145	Sterimol/B2: 3.96453	Sterimol/B3: 4.73001
Sterimol/B4: 5.87921	Sterimol/L: 16.5024

Surface and Volume Properties
Accessible surface: 544.336	Positive charged surface: 333.966	Negative charged surface: 210.37	Volume: 295.125
Hydrophobic surface: 330.79	Hydrophilic surface: 213.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01794457
IBS-ZINC02138901