MMsINC Database Search


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MMsINC code: MMs02336457

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CCCC#N

InChI:

InChI=1/C12H12N2/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9,14H,3-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0258 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.17087	SlogP: 3.01415	Reactive groups: 0

Topological Properties
Globularity: 0.0763967	Sterimol/B1: 2.54595	Sterimol/B2: 2.93082	Sterimol/B3: 4.04684
Sterimol/B4: 6.4062	Sterimol/L: 13.0006

Surface and Volume Properties
Accessible surface: 413.257	Positive charged surface: 249.158	Negative charged surface: 159.379	Volume: 195.875
Hydrophobic surface: 285.032	Hydrophilic surface: 128.225

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.