MMsINC Database Search


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MMsINC code: MMs03228697

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

N(CC#C)c1ccccc1NCC#C

InChI:

InChI=1/C12H12N2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h1-2,5-8,13-14H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8053 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.8151	SlogP: 1.77682	Reactive groups: 0

Topological Properties
Globularity: 0.0187446	Sterimol/B1: 2.37119	Sterimol/B2: 2.3802	Sterimol/B3: 2.47438
Sterimol/B4: 8.52166	Sterimol/L: 11.655

Surface and Volume Properties
Accessible surface: 439.522	Positive charged surface: 209.634	Negative charged surface: 229.888	Volume: 204.5
Hydrophobic surface: 367.883	Hydrophilic surface: 71.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.