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MMsINC code: MMs01968879

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N1CCC(CC1)C(O)=O

InChI:

InChI=1/C16H17N3O4/c20-14(18-7-5-11(6-8-18)16(22)23)9-19-10-17-13-4-2-1-3-12(13)15(19)21/h1-4,10-11H,5-9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6682 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.35302	SlogP: 1.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0662579	Sterimol/B1: 2.42043	Sterimol/B2: 3.5197	Sterimol/B3: 3.83527
Sterimol/B4: 6.03139	Sterimol/L: 17.3916

Surface and Volume Properties
Accessible surface: 540.928	Positive charged surface: 354.333	Negative charged surface: 186.595	Volume: 283.625
Hydrophobic surface: 356.035	Hydrophilic surface: 184.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01968880
IBS-ZINC06758636