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MMsINC code: MMs01792993

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NCCC(O)=O

InChI:

InChI=1/C16H19N3O4/c1-10(2)14(15(22)17-8-7-13(20)21)19-9-18-12-6-4-3-5-11(12)16(19)23/h3-6,9-10,14H,7-8H2,1-2H3,(H,17,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1029 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.76282	SlogP: 1.4177	Reactive groups: 0

Topological Properties
Globularity: 0.0870154	Sterimol/B1: 2.82977	Sterimol/B2: 3.86382	Sterimol/B3: 3.91502
Sterimol/B4: 7.18563	Sterimol/L: 17.1846

Surface and Volume Properties
Accessible surface: 555.371	Positive charged surface: 341.708	Negative charged surface: 213.663	Volume: 295.5
Hydrophobic surface: 339.178	Hydrophilic surface: 216.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01792994
IBS-ZINC02131365