MMsINC Database Search


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MMsINC code: MMs02187596

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

Nc1ccccc1\C=C/c1ccc(N)cc1

InChI:

InChI=1/C14H14N2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H,15-16H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3634 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.38737	SlogP: 3.0214	Reactive groups: 0

Topological Properties
Globularity: 0.124747	Sterimol/B1: 2.09999	Sterimol/B2: 3.09559	Sterimol/B3: 4.47451
Sterimol/B4: 6.52817	Sterimol/L: 11.8875

Surface and Volume Properties
Accessible surface: 420.668	Positive charged surface: 270.495	Negative charged surface: 150.173	Volume: 218.625
Hydrophobic surface: 306.504	Hydrophilic surface: 114.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.