MMsINC Database Search


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

MMsINC code: MMs00090737

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c(NCc2ccccc2)c(C#N)c(cc1C)C

InChI:

InChI=1/C15H15N3/c1-11-8-12(2)18-15(14(11)9-16)17-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7949 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.1406	SlogP: 3.44862	Reactive groups: 0

Topological Properties
Globularity: 0.0706769	Sterimol/B1: 3.34615	Sterimol/B2: 3.61815	Sterimol/B3: 3.62049
Sterimol/B4: 7.07318	Sterimol/L: 14.4238

Surface and Volume Properties
Accessible surface: 497.492	Positive charged surface: 298.078	Negative charged surface: 199.414	Volume: 249.125
Hydrophobic surface: 412.556	Hydrophilic surface: 84.936

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

MMs00090738
ASINEX-ZINC00198414