MMsINC Database Search


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

MMsINC code: MMs00563647

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1c2c(N(C=C1C(=O)Nc1ncccc1)C)cccc2

InChI:

InChI=1/C16H13N3O2/c1-19-10-12(15(20)11-6-2-3-7-13(11)19)16(21)18-14-8-4-5-9-17-14/h2-10H,1H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.785 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.09775	SlogP: 2.2367	Reactive groups: 1

Topological Properties
Globularity: 0.0104819	Sterimol/B1: 2.34673	Sterimol/B2: 2.36089	Sterimol/B3: 2.81706
Sterimol/B4: 7.3072	Sterimol/L: 16.3148

Surface and Volume Properties
Accessible surface: 494.931	Positive charged surface: 314.929	Negative charged surface: 180.001	Volume: 261.5
Hydrophobic surface: 404.35	Hydrophilic surface: 90.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.