MMsINC Database Search


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MMsINC code: MMs02233589

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

[nH]1cc(cc1)C(CC#N)C

InChI:

InChI=1/C8H10N2/c1-7(2-4-9)8-3-5-10-6-8/h3,5-7,10H,2H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8076 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.63764	SlogP: 2.03188	Reactive groups: 0

Topological Properties
Globularity: 0.215997	Sterimol/B1: 2.43481	Sterimol/B2: 2.68728	Sterimol/B3: 4.26927
Sterimol/B4: 4.5686	Sterimol/L: 11.3307

Surface and Volume Properties
Accessible surface: 332.731	Positive charged surface: 204.123	Negative charged surface: 128.609	Volume: 145.625
Hydrophobic surface: 167.091	Hydrophilic surface: 165.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.