MMsINC Database Search


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

MMsINC code: MMs00339848

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

o1c2c(ncnc2NC(C(C)C)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c1-8(2)11(15(19)20)18-14-13-12(16-7-17-14)9-5-3-4-6-10(9)21-13/h3-8,11H,1-2H3,(H,19,20)(H,16,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4632 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -4.64331	SlogP: 1.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0637149	Sterimol/B1: 2.43522	Sterimol/B2: 3.43587	Sterimol/B3: 5.33897
Sterimol/B4: 6.23317	Sterimol/L: 15.0269

Surface and Volume Properties
Accessible surface: 507.16	Positive charged surface: 305.7	Negative charged surface: 195.683	Volume: 262.625
Hydrophobic surface: 319.981	Hydrophilic surface: 187.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00339847
ASINEX-ZINC04476211