MMsINC Database Search


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MMsINC code: MMs01728677

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[n+]1(ccccc1)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C15H13N2/c1-4-10-17(11-5-1)12-14-9-8-13-6-2-3-7-15(13)16-14/h1-11H,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2828 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -2.50572	SlogP: 2.837	Reactive groups: 0

Topological Properties
Globularity: 0.105823	Sterimol/B1: 2.86854	Sterimol/B2: 3.25754	Sterimol/B3: 4.6728
Sterimol/B4: 5.80977	Sterimol/L: 13.0133

Surface and Volume Properties
Accessible surface: 449.449	Positive charged surface: 280.851	Negative charged surface: 162.919	Volume: 229.25
Hydrophobic surface: 406.468	Hydrophilic surface: 42.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.