MMsINC Database Search


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MMsINC code: MMs00100508

Type: Neutral
Formula: C₁₄H₁₂IN₂+

SMILES:

Ic1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H11IN2/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2696 kcal/mol

Physical Properties
Molecular Weight: 335.168 g/mol	logS: -5.03536	SlogP: 3.3747	Reactive groups: 0

Topological Properties
Globularity: 0.142677	Sterimol/B1: 2.47976	Sterimol/B2: 3.01178	Sterimol/B3: 4.59452
Sterimol/B4: 6.79123	Sterimol/L: 13.3046

Surface and Volume Properties
Accessible surface: 468.909	Positive charged surface: 238.307	Negative charged surface: 230.602	Volume: 251.5
Hydrophobic surface: 418.184	Hydrophilic surface: 50.725

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00100509
ASINEX-ZINC00255375