MMsINC Database Search


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

MMsINC code: MMs00069263

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

o1c2ncnc(N)c2cc1-c1ccccc1

InChI:

InChI=1/C12H9N3O/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5464 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -4.92489	SlogP: 2.472	Reactive groups: 0

Topological Properties
Globularity: 1.68747e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09872	Sterimol/B3: 3.74357
Sterimol/B4: 4.09897	Sterimol/L: 13.3647

Surface and Volume Properties
Accessible surface: 410.719	Positive charged surface: 248.527	Negative charged surface: 156.563	Volume: 199.875
Hydrophobic surface: 250.711	Hydrophilic surface: 160.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.