MMsINC Database Search


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MMsINC code: MMs02092816

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

N(\C=C(/C#N)\c1ccccc1)(C)C

InChI:

InChI=1/C11H12N2/c1-13(2)9-11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4726 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.91586	SlogP: 2.11268	Reactive groups: 0

Topological Properties
Globularity: 0.0841727	Sterimol/B1: 3.31256	Sterimol/B2: 3.31339	Sterimol/B3: 3.31633
Sterimol/B4: 4.83633	Sterimol/L: 12.3351

Surface and Volume Properties
Accessible surface: 394.369	Positive charged surface: 262.858	Negative charged surface: 131.511	Volume: 187
Hydrophobic surface: 343.049	Hydrophilic surface: 51.32

Pharmacophoric Properties
Hydrogen bond donors: 0	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.