MMsINC Database Search


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

MMsINC code: MMs00110901

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

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

InChI:

InChI=1/C14H13N3/c1-9-10(2)17-14(16)12(8-15)13(9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1061 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.41005	SlogP: 2.81932	Reactive groups: 0

Topological Properties
Globularity: 0.105419	Sterimol/B1: 2.21378	Sterimol/B2: 3.0517	Sterimol/B3: 3.5907
Sterimol/B4: 7.81097	Sterimol/L: 12.3144

Surface and Volume Properties
Accessible surface: 440.764	Positive charged surface: 262.238	Negative charged surface: 176.84	Volume: 225.5
Hydrophobic surface: 304.338	Hydrophilic surface: 136.426

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:

MMs00110900
ASINEX-ZINC00291830