MMsINC Database Search


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

MMsINC code: MMs01724962

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

Oc1nc(C)c(cc1C#N)-c1ccncc1

InChI:

InChI=1/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7509 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -1.90861	SlogP: 2.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0789624	Sterimol/B1: 2.21135	Sterimol/B2: 2.31268	Sterimol/B3: 3.35929
Sterimol/B4: 6.95067	Sterimol/L: 11.9579

Surface and Volume Properties
Accessible surface: 414.779	Positive charged surface: 260.23	Negative charged surface: 149.714	Volume: 202.625
Hydrophobic surface: 248.33	Hydrophilic surface: 166.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.