MMsINC Database Search


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

MMsINC code: MMs03107782

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccccc1CNc1ncncc1-c1cccnc1

InChI:

InChI=1/C17H16N4O/c1-22-16-7-3-2-5-14(16)10-20-17-15(11-19-12-21-17)13-6-4-8-18-9-13/h2-9,11-12H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4159 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.38198	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.232442	Sterimol/B1: 2.44419	Sterimol/B2: 5.81477	Sterimol/B3: 6.18995
Sterimol/B4: 7.3974	Sterimol/L: 12.8791

Surface and Volume Properties
Accessible surface: 539.226	Positive charged surface: 391.679	Negative charged surface: 142.941	Volume: 288.875
Hydrophobic surface: 450.171	Hydrophilic surface: 89.055

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.