MMsINC Database Search


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

MMsINC code: MMs02794752

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(CC)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C18H17N3O/c1-2-22-16-10-8-15(9-11-16)21-18-12-17(19-13-20-18)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7256 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.99209	SlogP: 4.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0133384	Sterimol/B1: 2.67842	Sterimol/B2: 2.98575	Sterimol/B3: 3.39935
Sterimol/B4: 5.42488	Sterimol/L: 19.2597

Surface and Volume Properties
Accessible surface: 566.257	Positive charged surface: 355.567	Negative charged surface: 204.738	Volume: 293.75
Hydrophobic surface: 459.181	Hydrophilic surface: 107.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.