MMsINC Database Search


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

MMsINC code: MMs02696696

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CC)c1ccccc1Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H17N3O/c1-3-20-15-11-7-5-9-13(15)18-16-17-12-8-4-6-10-14(12)19(16)2/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0817 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.29824	SlogP: 4.0748	Reactive groups: 0

Topological Properties
Globularity: 0.013794	Sterimol/B1: 2.37342	Sterimol/B2: 2.59198	Sterimol/B3: 3.15763
Sterimol/B4: 7.77003	Sterimol/L: 15.5746

Surface and Volume Properties
Accessible surface: 530.547	Positive charged surface: 356.478	Negative charged surface: 174.069	Volume: 269.5
Hydrophobic surface: 471.944	Hydrophilic surface: 58.603

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.