MMsINC Database Search


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MMsINC code: MMs00509806

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2c(cc1-c1ccccc1)cc(cc2)C

InChI:

InChI=1/C15H13N/c1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.364 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.54388	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.00417363	Sterimol/B1: 2.10208	Sterimol/B2: 2.51215	Sterimol/B3: 3.00908
Sterimol/B4: 5.14117	Sterimol/L: 14.9449

Surface and Volume Properties
Accessible surface: 443.748	Positive charged surface: 231.774	Negative charged surface: 206.346	Volume: 221
Hydrophobic surface: 420.729	Hydrophilic surface: 23.019

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.