MMsINC Database Search


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MMsINC code: MMs02355032

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

[nH]1c2c(cc(cc2)C)cc1CC#N

InChI:

InChI=1/C11H10N2/c1-8-2-3-11-9(6-8)7-10(13-11)4-5-12/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)=32.1239 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.71402	SlogP: 2.54237	Reactive groups: 0

Topological Properties
Globularity: 0.0456834	Sterimol/B1: 2.62719	Sterimol/B2: 2.86532	Sterimol/B3: 3.81813
Sterimol/B4: 5.04493	Sterimol/L: 12.6095

Surface and Volume Properties
Accessible surface: 388.132	Positive charged surface: 225.235	Negative charged surface: 157.269	Volume: 178.25
Hydrophobic surface: 275.134	Hydrophilic surface: 112.998

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.