MMsINC Database Search


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

MMsINC code: MMs00576807

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

o1nc(C(=O)NC)c(N)c1C(=O)c1ccccc1

InChI:

InChI=1/C12H11N3O3/c1-14-12(17)9-8(13)11(18-15-9)10(16)7-5-3-2-4-6-7/h2-6H,13H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9138 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.27689	SlogP: 0.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0042463	Sterimol/B1: 2.35226	Sterimol/B2: 2.39572	Sterimol/B3: 3.44528
Sterimol/B4: 5.41782	Sterimol/L: 15.2129

Surface and Volume Properties
Accessible surface: 458.025	Positive charged surface: 290.46	Negative charged surface: 167.565	Volume: 220.125
Hydrophobic surface: 296.007	Hydrophilic surface: 162.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.