MMsINC Database Search


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

MMsINC code: MMs01684529

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H17N3O2/c1-9-13(11(3)19)10(2)18-14(9)15(20)17-8-12-5-4-6-16-7-12/h4-7,18H,8H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1722 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -1.42304	SlogP: 2.42554	Reactive groups: 0

Topological Properties
Globularity: 0.059543	Sterimol/B1: 2.03938	Sterimol/B2: 3.4927	Sterimol/B3: 3.73807
Sterimol/B4: 7.23713	Sterimol/L: 16.294

Surface and Volume Properties
Accessible surface: 528.204	Positive charged surface: 335.629	Negative charged surface: 192.575	Volume: 267.5
Hydrophobic surface: 404.975	Hydrophilic surface: 123.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.