MMsINC Database Search


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

MMsINC code: MMs02692927

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O2/c20-12-5-3-4-11(8-12)9-18-19-16(21)14-10-17-15-7-2-1-6-13(14)15/h1-10,17,20H,(H,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9633 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.4661	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.000907224	Sterimol/B1: 2.097	Sterimol/B2: 2.23552	Sterimol/B3: 2.52273
Sterimol/B4: 6.06171	Sterimol/L: 17.917

Surface and Volume Properties
Accessible surface: 530.07	Positive charged surface: 294.035	Negative charged surface: 230.191	Volume: 265
Hydrophobic surface: 356.984	Hydrophilic surface: 173.086

Pharmacophoric Properties
Hydrogen bond donors: 3	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.