MMsINC Database Search


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MMsINC code: MMs02343770

Type: Tautomer
Formula: C₁₄H₁₄N₂

SMILES:

N(C(=N)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8028 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.49967	SlogP: 3.06817	Reactive groups: 0

Topological Properties
Globularity: 0.0728756	Sterimol/B1: 3.19059	Sterimol/B2: 3.61706	Sterimol/B3: 3.61818
Sterimol/B4: 5.59879	Sterimol/L: 14.3728

Surface and Volume Properties
Accessible surface: 458.5	Positive charged surface: 251.757	Negative charged surface: 206.743	Volume: 225.25
Hydrophobic surface: 404.276	Hydrophilic surface: 54.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02343769
NCID-ZINC01718391