MMsINC Database Search


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MMsINC code: MMs03758225

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

N(C(Cc1ccccc1)C#N)C

InChI:

InChI=1/C10H12N2/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8749 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.56422	SlogP: 1.34065	Reactive groups: 0

Topological Properties
Globularity: 0.190583	Sterimol/B1: 2.42992	Sterimol/B2: 2.53412	Sterimol/B3: 4.16218
Sterimol/B4: 5.41438	Sterimol/L: 11.5347

Surface and Volume Properties
Accessible surface: 375.086	Positive charged surface: 234.048	Negative charged surface: 141.038	Volume: 175.25
Hydrophobic surface: 294.783	Hydrophilic surface: 80.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.