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MMsINC code: MMs01797602

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C16H19N3O4/c1-9(2)13(14(20)18-10(3)16(22)23)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)=58.7136 kcal/mol

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

Topological Properties
Globularity: 0.0993945	Sterimol/B1: 2.9924	Sterimol/B2: 3.73385	Sterimol/B3: 4.04376
Sterimol/B4: 7.53178	Sterimol/L: 16.3494

Surface and Volume Properties
Accessible surface: 545.029	Positive charged surface: 327.562	Negative charged surface: 217.467	Volume: 295.5
Hydrophobic surface: 327.368	Hydrophilic surface: 217.661

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

MMs01797603
IBS-ZINC02160783