MMsINC Database Search


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MMsINC code: MMs02382390

Type: Tautomer
Formula: C₁₄H₁₄N₂

SMILES:

N(C(=N)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H14N2/c1-11-7-9-12(10-8-11)14(15)16-13-5-3-2-4-6-13/h2-10H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8419 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -4.02955	SlogP: 3.43249	Reactive groups: 0

Topological Properties
Globularity: 0.0234656	Sterimol/B1: 2.30612	Sterimol/B2: 3.00373	Sterimol/B3: 3.30497
Sterimol/B4: 4.16881	Sterimol/L: 15.2014

Surface and Volume Properties
Accessible surface: 448.357	Positive charged surface: 254.637	Negative charged surface: 193.719	Volume: 223.125
Hydrophobic surface: 400.595	Hydrophilic surface: 47.762

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:

MMs02382389
NCID-ZINC03954627