MMsINC Database Search


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MMsINC code: MMs01968880

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9973 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -2.61347	SlogP: -0.2093	Reactive groups: 0

Topological Properties
Globularity: 0.0837105	Sterimol/B1: 2.75305	Sterimol/B2: 3.61156	Sterimol/B3: 3.82408
Sterimol/B4: 6.51426	Sterimol/L: 15.2361

Surface and Volume Properties
Accessible surface: 527.276	Positive charged surface: 328.93	Negative charged surface: 198.346	Volume: 285.75
Hydrophobic surface: 350.545	Hydrophilic surface: 176.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01968879
IBS-ZINC06758636