MMsINC Database Search


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

MMsINC code: MMs01735475

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

Oc1c(cccc1\C=N\NC(=O)c1ncccc1)CC=C

InChI:

InChI=1/C16H15N3O2/c1-2-6-12-7-5-8-13(15(12)20)11-18-19-16(21)14-9-3-4-10-17-14/h2-5,7-11,20H,1,6H2,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8811 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.22914	SlogP: 2.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0194623	Sterimol/B1: 2.097	Sterimol/B2: 2.4115	Sterimol/B3: 3.78011
Sterimol/B4: 7.39858	Sterimol/L: 17.4512

Surface and Volume Properties
Accessible surface: 543.123	Positive charged surface: 347.384	Negative charged surface: 195.739	Volume: 277.875
Hydrophobic surface: 380.395	Hydrophilic surface: 162.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01735476
IBS-ZINC00381449