MMsINC Database Search


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

MMsINC code: MMs02520100

Type: Tautomer
Formula: C₁₅H₁₃N₃

SMILES:

n1c(cc(-c2ccccc2)c(C#N)c1N)C1CC1

InChI:

InChI=1/C15H13N3/c16-9-13-12(10-4-2-1-3-5-10)8-14(11-6-7-11)18-15(13)17/h1-5,8,11H,6-7H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4912 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.55108	SlogP: 3.07988	Reactive groups: 0

Topological Properties
Globularity: 0.06988	Sterimol/B1: 2.89584	Sterimol/B2: 2.92953	Sterimol/B3: 3.02518
Sterimol/B4: 6.94966	Sterimol/L: 13.1465

Surface and Volume Properties
Accessible surface: 466.853	Positive charged surface: 268.567	Negative charged surface: 194.313	Volume: 239.75
Hydrophobic surface: 288.133	Hydrophilic surface: 178.72

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:

Parent related molecule:

MMs02520099
NIH-ZINC00028094