MMsINC Database Search


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

MMsINC code: MMs00121925

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C17H15N3O2/c1-22-14-9-7-13(8-10-14)19-17(21)20-15-6-2-4-12-5-3-11-18-16(12)15/h2-11H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.655 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.89097	SlogP: 3.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0251536	Sterimol/B1: 2.95623	Sterimol/B2: 3.45472	Sterimol/B3: 4.68234
Sterimol/B4: 4.81603	Sterimol/L: 18.2916

Surface and Volume Properties
Accessible surface: 538.871	Positive charged surface: 357.032	Negative charged surface: 176.067	Volume: 278.5
Hydrophobic surface: 457.593	Hydrophilic surface: 81.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.