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MMsINC code: MMs01792603

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C16H19N3O4/c1-3-10(2)14(15(22)17-8-13(20)21)19-9-18-12-7-5-4-6-11(12)16(19)23/h4-7,9-10,14H,3,8H2,1-2H3,(H,17,22)(H,20,21)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5562 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.39612	SlogP: 1.4177	Reactive groups: 0

Topological Properties
Globularity: 0.101259	Sterimol/B1: 2.66138	Sterimol/B2: 3.76573	Sterimol/B3: 4.03259
Sterimol/B4: 6.82144	Sterimol/L: 16.324

Surface and Volume Properties
Accessible surface: 528.183	Positive charged surface: 321.627	Negative charged surface: 206.555	Volume: 290.5
Hydrophobic surface: 322.005	Hydrophilic surface: 206.178

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

MMs01792604
IBS-ZINC02130211