MMsINC Database Search


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

MMsINC code: MMs02182891

Type: Neutral
Formula: C₁₃H₇N₃O₂

SMILES:

O1c2c(-c3nc(N)c(cc3C1=O)C#N)cccc2

InChI:

InChI=1/C13H7N3O2/c14-6-7-5-9-11(16-12(7)15)8-3-1-2-4-10(8)18-13(9)17/h1-5H,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.895 kcal/mol

Physical Properties
Molecular Weight: 237.218 g/mol	logS: -3.78529	SlogP: 1.73508	Reactive groups: 0

Topological Properties
Globularity: 0.00520115	Sterimol/B1: 2.18812	Sterimol/B2: 2.48665	Sterimol/B3: 2.69212
Sterimol/B4: 6.72479	Sterimol/L: 14.0018

Surface and Volume Properties
Accessible surface: 425.02	Positive charged surface: 220.737	Negative charged surface: 198.998	Volume: 207.875
Hydrophobic surface: 208.601	Hydrophilic surface: 216.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.