MMsINC Database Search


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MMsINC code: MMs02637699

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1n(cc(C#Cc2ccccc2)c1C)C

InChI:

InChI=1/C13H12N2/c1-11-13(10-15(2)14-11)9-8-12-6-4-3-5-7-12/h3-7,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6845 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.69802	SlogP: 2.48753	Reactive groups: 0

Topological Properties
Globularity: 0.00864397	Sterimol/B1: 2.1402	Sterimol/B2: 2.51082	Sterimol/B3: 2.51194
Sterimol/B4: 6.56404	Sterimol/L: 14.9927

Surface and Volume Properties
Accessible surface: 453.644	Positive charged surface: 278.103	Negative charged surface: 175.541	Volume: 213.5
Hydrophobic surface: 415.762	Hydrophilic surface: 37.882

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.