MMsINC Database Search


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MMsINC code: MMs02901654

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1(cc(c2c1cccc2)C(CC#N)C)C

InChI:

InChI=1/C13H14N2/c1-10(7-8-14)12-9-15(2)13-6-4-3-5-11(12)13/h3-6,9-10H,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3149 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.37833	SlogP: 3.55468	Reactive groups: 0

Topological Properties
Globularity: 0.112054	Sterimol/B1: 2.3617	Sterimol/B2: 4.86583	Sterimol/B3: 4.88387
Sterimol/B4: 5.20213	Sterimol/L: 12.8404

Surface and Volume Properties
Accessible surface: 427.212	Positive charged surface: 269.687	Negative charged surface: 153.332	Volume: 212.5
Hydrophobic surface: 324.328	Hydrophilic surface: 102.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.