MMsINC Database Search


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

MMsINC code: MMs00287273

Type: Neutral
Formula: C₁₃H₉N₃O₃

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H9N3O3/c17-11-9(12(18)16-13(19)15-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-6,14H,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3277 kcal/mol

Physical Properties
Molecular Weight: 255.233 g/mol	logS: -3.101	SlogP: 0.9173	Reactive groups: 0

Topological Properties
Globularity: 0.0554118	Sterimol/B1: 2.24076	Sterimol/B2: 2.59049	Sterimol/B3: 3.69299
Sterimol/B4: 5.5448	Sterimol/L: 14.2106

Surface and Volume Properties
Accessible surface: 434.217	Positive charged surface: 232.149	Negative charged surface: 197.01	Volume: 218.875
Hydrophobic surface: 213.239	Hydrophilic surface: 220.978

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

Ions/Tautomers related molecules: no related molecules available.