MMsINC Database Search


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MMsINC code: MMs02252790

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

n1(c2c(c3c1cccc3)cccc2)C=C

InChI:

InChI=1/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1521 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -3.67845	SlogP: 3.895	Reactive groups: 0

Topological Properties
Globularity: 0.0229008	Sterimol/B1: 2.23256	Sterimol/B2: 2.54879	Sterimol/B3: 3.03797
Sterimol/B4: 7.79876	Sterimol/L: 11.8353

Surface and Volume Properties
Accessible surface: 395.142	Positive charged surface: 198.081	Negative charged surface: 186.47	Volume: 203.75
Hydrophobic surface: 363.389	Hydrophilic surface: 31.753

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.