MMsINC Database Search


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

MMsINC code: MMs00478689

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1N(c2c(cccc2)C(Nc2ccccc2C#N)=C1)C

InChI:

InChI=1/C17H13N3O/c1-20-16-9-5-3-7-13(16)15(10-17(20)21)19-14-8-4-2-6-12(14)11-18/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8616 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.11648	SlogP: 2.98768	Reactive groups: 0

Topological Properties
Globularity: 0.136524	Sterimol/B1: 3.52788	Sterimol/B2: 4.0149	Sterimol/B3: 5.00761
Sterimol/B4: 5.76641	Sterimol/L: 13.3472

Surface and Volume Properties
Accessible surface: 489.726	Positive charged surface: 285.901	Negative charged surface: 203.825	Volume: 266.625
Hydrophobic surface: 365.799	Hydrophilic surface: 123.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.