MMsINC Database Search


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

MMsINC code: MMs02985167

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C(Nc1ncccc1)C(=O)NC

InChI:

InChI=1/C8H9N3O2/c1-9-7(12)8(13)11-6-4-2-3-5-10-6/h2-5H,1H3,(H,9,12)(H,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5201 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -0.81266	SlogP: -0.2339	Reactive groups: 0

Topological Properties
Globularity: 0.00699928	Sterimol/B1: 2.36592	Sterimol/B2: 2.38293	Sterimol/B3: 3.84008
Sterimol/B4: 3.94406	Sterimol/L: 13.3612

Surface and Volume Properties
Accessible surface: 369.458	Positive charged surface: 264.964	Negative charged surface: 104.494	Volume: 163.25
Hydrophobic surface: 252.864	Hydrophilic surface: 116.594

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.