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MMsINC code: MMs01343477

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-20-16(22)13-9-5-4-8-12(13)15(19-20)17(23)24/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0513 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.72501	SlogP: 1.38	Reactive groups: 0

Topological Properties
Globularity: 0.0689779	Sterimol/B1: 2.57255	Sterimol/B2: 3.99316	Sterimol/B3: 5.07791
Sterimol/B4: 6.62035	Sterimol/L: 16.5709

Surface and Volume Properties
Accessible surface: 573.871	Positive charged surface: 379.058	Negative charged surface: 194.813	Volume: 302.125
Hydrophobic surface: 396.493	Hydrophilic surface: 177.378

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

MMs01343478
ENAMINE-ZINC03272703