MMsINC Database Search


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

MMsINC code: MMs00574410

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

o1cccc1-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C13H13N3O/c1-3-9-8(2)16-13(15)10(7-14)12(9)11-5-4-6-17-11/h4-6H,3H2,1-2H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0203 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.49272	SlogP: 2.66627	Reactive groups: 0

Topological Properties
Globularity: 0.120312	Sterimol/B1: 2.22507	Sterimol/B2: 2.49844	Sterimol/B3: 4.13595
Sterimol/B4: 8.40252	Sterimol/L: 11.6138

Surface and Volume Properties
Accessible surface: 431.22	Positive charged surface: 254.257	Negative charged surface: 176.963	Volume: 224.875
Hydrophobic surface: 266.594	Hydrophilic surface: 164.626

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.