MMsINC Database Search


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MMsINC code: MMs02746007

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

n1ccc2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C15H11N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4085 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.3998	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0474268	Sterimol/B1: 2.76878	Sterimol/B2: 2.86337	Sterimol/B3: 4.31666
Sterimol/B4: 5.6336	Sterimol/L: 12.5032

Surface and Volume Properties
Accessible surface: 418.68	Positive charged surface: 232.673	Negative charged surface: 172.754	Volume: 212.5
Hydrophobic surface: 405.522	Hydrophilic surface: 13.158

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.