MMsINC Database Search


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MMsINC code: MMs02328389

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[n+]12c3c(cc(N)cc3)ccc1cccc2

InChI:

InChI=1/C13H11N2/c14-11-5-7-13-10(9-11)4-6-12-3-1-2-8-15(12)13/h1-9H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6576 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -2.99762	SlogP: 2.1607	Reactive groups: 0

Topological Properties
Globularity: 1.02175e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 3.61552
Sterimol/B4: 5.01567	Sterimol/L: 12.792

Surface and Volume Properties
Accessible surface: 394.475	Positive charged surface: 234.391	Negative charged surface: 154.548	Volume: 195.75
Hydrophobic surface: 303.173	Hydrophilic surface: 91.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.