MMsINC Database Search


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MMsINC code: MMs03209919

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

n1ccccc1C(=C)c1ccccc1

InChI:

InChI=1/C13H11N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14-13/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9935 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -2.52694	SlogP: 2.96039	Reactive groups: 0

Topological Properties
Globularity: 0.0930986	Sterimol/B1: 2.097	Sterimol/B2: 2.78287	Sterimol/B3: 3.77525
Sterimol/B4: 6.68671	Sterimol/L: 12.3624

Surface and Volume Properties
Accessible surface: 401.992	Positive charged surface: 233.383	Negative charged surface: 168.609	Volume: 197.375
Hydrophobic surface: 361.91	Hydrophilic surface: 40.082

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.