MMsINC Database Search


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

MMsINC code: MMs02758194

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ncccc1

InChI:

InChI=1/C14H11N3O2/c18-14(16-13-7-3-4-8-15-13)9-11-10-5-1-2-6-12(10)19-17-11/h1-8H,9H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8345 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.11541	SlogP: 2.40397	Reactive groups: 0

Topological Properties
Globularity: 0.0887821	Sterimol/B1: 2.43939	Sterimol/B2: 2.88585	Sterimol/B3: 5.27882
Sterimol/B4: 5.43789	Sterimol/L: 14.7808

Surface and Volume Properties
Accessible surface: 477.306	Positive charged surface: 277.777	Negative charged surface: 195.919	Volume: 233.75
Hydrophobic surface: 396.722	Hydrophilic surface: 80.584

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.