MMsINC Database Search


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MMsINC code: MMs02318355

Type: Neutral
Formula: C₁₅H₁₁N₂+

SMILES:

[n+]12c3c(cccc3)ccc1n1c(C=CC=C1)c2

InChI:

InChI=1/C15H11N2/c1-2-7-14-12(5-1)8-9-15-16-10-4-3-6-13(16)11-17(14)15/h1-11H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6791 kcal/mol

Physical Properties
Molecular Weight: 219.267 g/mol	logS: -4.3773	SlogP: 2.8775	Reactive groups: 0

Topological Properties
Globularity: 7.23602e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 3.80069
Sterimol/B4: 4.81388	Sterimol/L: 13.6867

Surface and Volume Properties
Accessible surface: 423.943	Positive charged surface: 255.241	Negative charged surface: 163.166	Volume: 220.5
Hydrophobic surface: 365.493	Hydrophilic surface: 58.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.