MMsINC Database Search


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MMsINC code: MMs00114937

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

n1c2c(n(CC=C)c1CC)cccc2

InChI:

InChI=1/C12H14N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h3,5-8H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9268 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.38888	SlogP: 3.05107	Reactive groups: 0

Topological Properties
Globularity: 0.109238	Sterimol/B1: 2.3015	Sterimol/B2: 2.6432	Sterimol/B3: 3.71956
Sterimol/B4: 6.78257	Sterimol/L: 11.6295

Surface and Volume Properties
Accessible surface: 404.964	Positive charged surface: 247.713	Negative charged surface: 157.251	Volume: 202.75
Hydrophobic surface: 304.237	Hydrophilic surface: 100.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00114936
ASINEX-ZINC00305692