MMsINC Database Search


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

MMsINC code: MMs00485829

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

o1cccc1-c1cc(nc(NC(=O)C)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H13N3O2/c1-12(22)20-18-15(11-19)14(17-8-5-9-23-17)10-16(21-18)13-6-3-2-4-7-13/h2-10H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8183 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.38739	SlogP: 3.83868	Reactive groups: 0

Topological Properties
Globularity: 0.0233629	Sterimol/B1: 1.97327	Sterimol/B2: 2.84374	Sterimol/B3: 2.90901
Sterimol/B4: 11.1726	Sterimol/L: 14.2987

Surface and Volume Properties
Accessible surface: 547.503	Positive charged surface: 278.504	Negative charged surface: 263.464	Volume: 289
Hydrophobic surface: 422.599	Hydrophilic surface: 124.904

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.