MMsINC Database Search


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

MMsINC code: MMs00080477

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OC(C(Nc1ncnc2c1cccc2)C(O)=O)C

InChI:

InChI=1/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8475 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.36265	SlogP: 0.8757	Reactive groups: 0

Topological Properties
Globularity: 0.131654	Sterimol/B1: 2.38903	Sterimol/B2: 2.63426	Sterimol/B3: 5.28665
Sterimol/B4: 6.61806	Sterimol/L: 12.2855

Surface and Volume Properties
Accessible surface: 449.148	Positive charged surface: 275.526	Negative charged surface: 168.21	Volume: 225.875
Hydrophobic surface: 245.494	Hydrophilic surface: 203.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs00080478
ASINEX-ZINC00132664