MMsINC Database Search


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MMsINC code: MMs03795069

Type: Neutral
Formula: C₁₄H₁₂IN₂+

SMILES:

Ic1ccc(cc1)-c1n(c2[n+](c1)cccc2)C

InChI:

InChI=1/C14H12IN2/c1-16-13(11-5-7-12(15)8-6-11)10-17-9-3-2-4-14(16)17/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9579 kcal/mol

Physical Properties
Molecular Weight: 335.168 g/mol	logS: -4.86361	SlogP: 3.3946	Reactive groups: 0

Topological Properties
Globularity: 0.0127163	Sterimol/B1: 2.06127	Sterimol/B2: 2.13368	Sterimol/B3: 2.65637
Sterimol/B4: 6.43337	Sterimol/L: 15.6519

Surface and Volume Properties
Accessible surface: 467.56	Positive charged surface: 259.734	Negative charged surface: 207.827	Volume: 248
Hydrophobic surface: 399.262	Hydrophilic surface: 68.298

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.