MMsINC Database Search


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MMsINC code: MMs02301552

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCC#N

InChI:

InChI=1/C11H10N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1099 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -1.9691	SlogP: 2.62405	Reactive groups: 0

Topological Properties
Globularity: 0.0558825	Sterimol/B1: 2.53156	Sterimol/B2: 2.68802	Sterimol/B3: 2.91469
Sterimol/B4: 6.08454	Sterimol/L: 12.6923

Surface and Volume Properties
Accessible surface: 383.654	Positive charged surface: 223.52	Negative charged surface: 155.414	Volume: 178.125
Hydrophobic surface: 254.726	Hydrophilic surface: 128.928

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.