MMsINC Database Search


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MMsINC code: MMs00498705

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1(cc(c2c1cccc2)C#N)CC

InChI:

InChI=1/C11H10N2/c1-2-13-8-9(7-12)10-5-3-4-6-11(10)13/h3-6,8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2664 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.24693	SlogP: 2.79928	Reactive groups: 0

Topological Properties
Globularity: 0.0718789	Sterimol/B1: 2.11271	Sterimol/B2: 3.45277	Sterimol/B3: 4.1678
Sterimol/B4: 6.62947	Sterimol/L: 10.6781

Surface and Volume Properties
Accessible surface: 380.053	Positive charged surface: 214.858	Negative charged surface: 159.825	Volume: 177.625
Hydrophobic surface: 265.078	Hydrophilic surface: 114.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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.