MMsINC Database Search


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MMsINC code: MMs02458556

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

N(C=1CCCC=1C#N)c1ccccc1

InChI:

InChI=1/C12H12N2/c13-9-10-5-4-8-12(10)14-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4323 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.25412	SlogP: 3.06008	Reactive groups: 0

Topological Properties
Globularity: 0.113408	Sterimol/B1: 3.02596	Sterimol/B2: 3.25879	Sterimol/B3: 4.00731
Sterimol/B4: 5.81023	Sterimol/L: 11.6582

Surface and Volume Properties
Accessible surface: 404.6	Positive charged surface: 235.333	Negative charged surface: 169.268	Volume: 195.75
Hydrophobic surface: 314.325	Hydrophilic surface: 90.275

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

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Ions/Tautomers related molecules: no related molecules available.