MMsINC Database Search


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MMsINC code: MMs02224238

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

Nc1cc(cc(CC#N)c1C)C

InChI:

InChI=1/C10H12N2/c1-7-5-9(3-4-11)8(2)10(12)6-7/h5-6H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.818 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -2.15255	SlogP: 1.95169	Reactive groups: 0

Topological Properties
Globularity: 0.0915763	Sterimol/B1: 2.72725	Sterimol/B2: 3.73957	Sterimol/B3: 3.84617
Sterimol/B4: 5.50612	Sterimol/L: 9.86477

Surface and Volume Properties
Accessible surface: 370.558	Positive charged surface: 229.877	Negative charged surface: 140.681	Volume: 173.5
Hydrophobic surface: 246.386	Hydrophilic surface: 124.172

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.