MMsINC Database Search


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

MMsINC code: MMs00343506

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C(NC1CC1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H17N3O2/c19-14(15(20)18-11-5-6-11)16-8-7-10-9-17-13-4-2-1-3-12(10)13/h1-4,9,11,17H,5-8H2,(H,16,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1793 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.60733	SlogP: 1.10517	Reactive groups: 0

Topological Properties
Globularity: 0.0360083	Sterimol/B1: 2.53264	Sterimol/B2: 3.04239	Sterimol/B3: 3.51212
Sterimol/B4: 6.89467	Sterimol/L: 17.607

Surface and Volume Properties
Accessible surface: 544.166	Positive charged surface: 335.641	Negative charged surface: 203.805	Volume: 267.625
Hydrophobic surface: 348.732	Hydrophilic surface: 195.434

Pharmacophoric Properties
Hydrogen bond donors: 3	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.