MMsINC Database Search


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MMsINC code: MMs02092817

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)=94.5315 kcal/mol

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

Topological Properties
Globularity: 0.233212	Sterimol/B1: 2.56172	Sterimol/B2: 2.59928	Sterimol/B3: 4.44092
Sterimol/B4: 7.12556	Sterimol/L: 10.6308

Surface and Volume Properties
Accessible surface: 379.534	Positive charged surface: 257.214	Negative charged surface: 122.32	Volume: 186
Hydrophobic surface: 305.196	Hydrophilic surface: 74.338

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.