MMsINC Database Search


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MMsINC code: MMs01079022

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

[nH]1c(ccc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H13N/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7548 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.61846	SlogP: 4.3487	Reactive groups: 0

Topological Properties
Globularity: 6.37729e-07	Sterimol/B1: 2.0978	Sterimol/B2: 2.10217	Sterimol/B3: 3.4649
Sterimol/B4: 4.99158	Sterimol/L: 15.3108

Surface and Volume Properties
Accessible surface: 454.656	Positive charged surface: 222.681	Negative charged surface: 231.975	Volume: 233.5
Hydrophobic surface: 432.464	Hydrophilic surface: 22.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.