MMsINC Database Search


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MMsINC code: MMs00413803

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

n1c2c(cccc2)c(N)c(C)c1CC

InChI:

InChI=1/C12H14N2/c1-3-10-8(2)12(13)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2633 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.36993	SlogP: 2.68779	Reactive groups: 0

Topological Properties
Globularity: 0.0537982	Sterimol/B1: 2.09562	Sterimol/B2: 3.01797	Sterimol/B3: 3.52854
Sterimol/B4: 6.03648	Sterimol/L: 11.8834

Surface and Volume Properties
Accessible surface: 392.288	Positive charged surface: 245.421	Negative charged surface: 141.688	Volume: 196.875
Hydrophobic surface: 313.217	Hydrophilic surface: 79.071

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

MMs00413802
ASINEX-ZINC04964294