MMsINC Database Search


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MMsINC code: MMs02248445

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

[nH]1cc(c2c1cc(cc2)C)CC#N

InChI:

InChI=1/C11H10N2/c1-8-2-3-10-9(4-5-12)7-13-11(10)6-8/h2-3,6-7,13H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8912 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.5611	SlogP: 2.54237	Reactive groups: 0

Topological Properties
Globularity: 0.0536781	Sterimol/B1: 2.64882	Sterimol/B2: 3.56083	Sterimol/B3: 3.76332
Sterimol/B4: 4.57212	Sterimol/L: 11.4706

Surface and Volume Properties
Accessible surface: 384.073	Positive charged surface: 218.54	Negative charged surface: 161.608	Volume: 176.875
Hydrophobic surface: 249.854	Hydrophilic surface: 134.219

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.