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MMsINC code: MMs01792994

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2687 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.02327	SlogP: 0.083	Reactive groups: 0

Topological Properties
Globularity: 0.109413	Sterimol/B1: 3.02443	Sterimol/B2: 3.34629	Sterimol/B3: 3.98281
Sterimol/B4: 8.64147	Sterimol/L: 16.0507

Surface and Volume Properties
Accessible surface: 553.311	Positive charged surface: 320.332	Negative charged surface: 232.979	Volume: 297.375
Hydrophobic surface: 343.626	Hydrophilic surface: 209.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01792993
IBS-ZINC02131365