MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03374777

Type: Ionized
Formula: C₁₉H₁₈N₃O₃-

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-11(2)19(3)18(25)21-16(22-19)15-14(17(23)24)9-13(10-20-15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,23,24)(H,21,22,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.826 kcal/mol

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -4.7709	SlogP: 1.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0580226	Sterimol/B1: 2.90698	Sterimol/B2: 3.63245	Sterimol/B3: 4.33036
Sterimol/B4: 6.14498	Sterimol/L: 17.7037

Surface and Volume Properties
Accessible surface: 573.988	Positive charged surface: 324.962	Negative charged surface: 243.533	Volume: 320
Hydrophobic surface: 385.086	Hydrophilic surface: 188.902

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:

MMs03374776
PUBCHEM-ZINC05761489