MMsINC Database Search


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MMsINC code: MMs02337151

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

N#CC=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2396 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.01912	SlogP: 3.45917	Reactive groups: 0

Topological Properties
Globularity: 0.200784	Sterimol/B1: 2.58341	Sterimol/B2: 3.35962	Sterimol/B3: 3.85023
Sterimol/B4: 6.31707	Sterimol/L: 12.1621

Surface and Volume Properties
Accessible surface: 434.538	Positive charged surface: 227.172	Negative charged surface: 207.366	Volume: 219.875
Hydrophobic surface: 366.051	Hydrophilic surface: 68.487

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.