MMsINC Database Search


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MMsINC code: MMs02266817

Type: Tautomer
Formula: C₁₄H₁₄N₂

SMILES:

N(C(=N)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C14H14N2/c1-16(13-10-6-3-7-11-13)14(15)12-8-4-2-5-9-12/h2-11,15H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.235 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.44964	SlogP: 3.14837	Reactive groups: 0

Topological Properties
Globularity: 0.026703	Sterimol/B1: 2.49063	Sterimol/B2: 2.75684	Sterimol/B3: 3.26798
Sterimol/B4: 4.43004	Sterimol/L: 14.2411

Surface and Volume Properties
Accessible surface: 426.767	Positive charged surface: 253.195	Negative charged surface: 173.571	Volume: 219.5
Hydrophobic surface: 391.252	Hydrophilic surface: 35.515

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:

MMs02266816
NCID-ZINC01617799