MMsINC Database Search


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MMsINC code: MMs02264603

Type: Tautomer
Formula: C₁₁H₁₄N₂

SMILES:

N1CCN=C1c1cccc(C)c1C

InChI:

InChI=1/C11H14N2/c1-8-4-3-5-10(9(8)2)11-12-6-7-13-11/h3-5H,6-7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4826 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.72246	SlogP: 1.65324	Reactive groups: 0

Topological Properties
Globularity: 0.033248	Sterimol/B1: 2.44721	Sterimol/B2: 2.51399	Sterimol/B3: 2.84773
Sterimol/B4: 5.89112	Sterimol/L: 11.5788

Surface and Volume Properties
Accessible surface: 380.741	Positive charged surface: 279.6	Negative charged surface: 101.141	Volume: 186.375
Hydrophobic surface: 337.352	Hydrophilic surface: 43.389

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:

MMs02264602
NCID-ZINC01614805