MMsINC Database Search


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MMsINC code: MMs00273493

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n1(cccc1CNCC=C)-c1ccccc1

InChI:

InChI=1/C14H16N2/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13/h2-9,11,15H,1,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8864 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.93562	SlogP: 3.0193	Reactive groups: 0

Topological Properties
Globularity: 0.196312	Sterimol/B1: 2.67985	Sterimol/B2: 4.52267	Sterimol/B3: 4.71939
Sterimol/B4: 6.44606	Sterimol/L: 11.6221

Surface and Volume Properties
Accessible surface: 465.335	Positive charged surface: 274.954	Negative charged surface: 190.381	Volume: 233.25
Hydrophobic surface: 370.74	Hydrophilic surface: 94.595

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:

MMs00273492
ASINEX-ZINC02496690