MMsINC Database Search


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MMsINC code: MMs00008501

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

n1(c2c(cc1-c1ccccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8468 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -3.96397	SlogP: 4.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0143749	Sterimol/B1: 2.07791	Sterimol/B2: 2.14451	Sterimol/B3: 2.69965
Sterimol/B4: 6.38527	Sterimol/L: 13.7952

Surface and Volume Properties
Accessible surface: 425.364	Positive charged surface: 238.548	Negative charged surface: 181.405	Volume: 220
Hydrophobic surface: 418.553	Hydrophilic surface: 6.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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.