MMsINC Database Search


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

MMsINC code: MMs01015742

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccc(cc1)CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H17N3O/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)18-12-13-7-9-14(21)10-8-13/h2-10,21H,1,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.119 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.99897	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0652763	Sterimol/B1: 2.15437	Sterimol/B2: 3.14222	Sterimol/B3: 4.08273
Sterimol/B4: 8.23617	Sterimol/L: 16.6022

Surface and Volume Properties
Accessible surface: 543.395	Positive charged surface: 332.083	Negative charged surface: 211.312	Volume: 284
Hydrophobic surface: 402.057	Hydrophilic surface: 141.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.