MMsINC Database Search


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MMsINC code: MMs02334482

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

[nH]1c2cc(ccc2c2c1cccc2)C

InChI:

InChI=1/C13H11N/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0217 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.99538	SlogP: 3.62952	Reactive groups: 0

Topological Properties
Globularity: 0.00692253	Sterimol/B1: 2.10197	Sterimol/B2: 2.51198	Sterimol/B3: 3.68069
Sterimol/B4: 4.33061	Sterimol/L: 12.855

Surface and Volume Properties
Accessible surface: 394.148	Positive charged surface: 209.574	Negative charged surface: 173.717	Volume: 192.625
Hydrophobic surface: 370.942	Hydrophilic surface: 23.206

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.