MMsINC Database Search


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

MMsINC code: MMs02102549

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

O=C1N(Nc2c3ncccc3ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H11N3O2/c21-16-12-7-1-2-8-13(12)17(22)20(16)19-14-9-3-5-11-6-4-10-18-15(11)14/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.927 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.04442	SlogP: 2.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0613452	Sterimol/B1: 2.99333	Sterimol/B2: 4.1517	Sterimol/B3: 4.51814
Sterimol/B4: 4.8701	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 498.619	Positive charged surface: 273.092	Negative charged surface: 221.478	Volume: 266
Hydrophobic surface: 388.599	Hydrophilic surface: 110.02

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.