MMsINC Database Search


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

MMsINC code: MMs02521199

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ncc(cc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H13N3O/c1-11-6-9-15(17-10-11)19-16(20)14-8-7-12-4-2-3-5-13(12)18-14/h2-10H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.722 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.30992	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.00287555	Sterimol/B1: 2.07358	Sterimol/B2: 2.49583	Sterimol/B3: 4.29072
Sterimol/B4: 4.40241	Sterimol/L: 17.0352

Surface and Volume Properties
Accessible surface: 510.323	Positive charged surface: 302.954	Negative charged surface: 201.978	Volume: 255.375
Hydrophobic surface: 431.601	Hydrophilic surface: 78.722

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.