MMsINC Database Search


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

MMsINC code: MMs02115543

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1NC(=NC2=C1CCCC2)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H17N3O2/c1-10-5-4-6-11(9-10)14(20)18-16-17-13-8-3-2-7-12(13)15(21)19-16/h4-6,9H,2-3,7-8H2,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9419 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.07501	SlogP: 2.03872	Reactive groups: 0

Topological Properties
Globularity: 0.0138223	Sterimol/B1: 2.33456	Sterimol/B2: 2.92689	Sterimol/B3: 2.97715
Sterimol/B4: 6.7267	Sterimol/L: 16.2854

Surface and Volume Properties
Accessible surface: 521.26	Positive charged surface: 340.628	Negative charged surface: 180.631	Volume: 270.125
Hydrophobic surface: 397.557	Hydrophilic surface: 123.703

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.