MMsINC Database Search


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MMsINC code: MMs00864517

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2c(cc1-c1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1839 kcal/mol

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

Topological Properties
Globularity: 0.00404858	Sterimol/B1: 2.10295	Sterimol/B2: 2.5122	Sterimol/B3: 3.93894
Sterimol/B4: 3.975	Sterimol/L: 14.7096

Surface and Volume Properties
Accessible surface: 441.762	Positive charged surface: 229.823	Negative charged surface: 206.375	Volume: 221.125
Hydrophobic surface: 419.657	Hydrophilic surface: 22.105

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.