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MMsINC code: MMs01763307

Type: Neutral
Formula: C₁₉H₁₄IN₄+

SMILES:

Ic1ccc(cc1)\C=C\1/c2c([nH+]c(N)c(C#N)c2C)C(C#N)=C/1C

InChI:

InChI=1/C19H13IN4/c1-10-14(7-12-3-5-13(20)6-4-12)17-11(2)16(9-22)19(23)24-18(17)15(10)8-21/h3-7H,1-2H3,(H2,23,24)/p+1/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4816 kcal/mol

Physical Properties
Molecular Weight: 425.253 g/mol	logS: -6.01968	SlogP: 3.71889	Reactive groups: 0

Topological Properties
Globularity: 0.0600416	Sterimol/B1: 2.24681	Sterimol/B2: 3.64426	Sterimol/B3: 3.64626
Sterimol/B4: 9.29844	Sterimol/L: 17.1538

Surface and Volume Properties
Accessible surface: 584.46	Positive charged surface: 282.15	Negative charged surface: 302.31	Volume: 333.375
Hydrophobic surface: 364.691	Hydrophilic surface: 219.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01763309
IBS-ZINC01242876