MMsINC Database Search


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

MMsINC code: MMs00113951

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)11-17-12-7-9-13(20-2)10-8-12/h3-10,17H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5429 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.14515	SlogP: 3.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0580618	Sterimol/B1: 2.18282	Sterimol/B2: 3.37	Sterimol/B3: 3.77703
Sterimol/B4: 6.46459	Sterimol/L: 17.8398

Surface and Volume Properties
Accessible surface: 527.814	Positive charged surface: 357.339	Negative charged surface: 170.474	Volume: 269.125
Hydrophobic surface: 473.776	Hydrophilic surface: 54.038

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.