MMsINC Database Search


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

MMsINC code: MMs00274487

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)-c1n(ncc1)C

InChI:

InChI=1/C14H11N3O2/c1-17-13(6-7-15-17)12-8-10(14(18)19)9-4-2-3-5-11(9)16-12/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7794 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.63685	SlogP: 2.6927	Reactive groups: 0

Topological Properties
Globularity: 0.00733923	Sterimol/B1: 2.34584	Sterimol/B2: 2.52831	Sterimol/B3: 2.59528
Sterimol/B4: 8.20356	Sterimol/L: 13.2279

Surface and Volume Properties
Accessible surface: 448.942	Positive charged surface: 281.68	Negative charged surface: 162.602	Volume: 234
Hydrophobic surface: 315.108	Hydrophilic surface: 133.834

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

MMs00274488
ASINEX-ZINC02537759