MMsINC Database Search


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

MMsINC code: MMs00135476

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C(=O)c1cn(nc1-c1cccnc1)-c1ccccc1)CC

InChI:

InChI=1/C17H15N3O2/c1-2-22-17(21)15-12-20(14-8-4-3-5-9-14)19-16(15)13-7-6-10-18-11-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4344 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.38477	SlogP: 3.111	Reactive groups: 0

Topological Properties
Globularity: 0.021761	Sterimol/B1: 1.969	Sterimol/B2: 2.4698	Sterimol/B3: 3.0413
Sterimol/B4: 11.3049	Sterimol/L: 13.9786

Surface and Volume Properties
Accessible surface: 551.126	Positive charged surface: 339.239	Negative charged surface: 211.888	Volume: 282.875
Hydrophobic surface: 458.982	Hydrophilic surface: 92.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.