MMsINC Database Search


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MMsINC code: MMs02096779

Type: Neutral
Formula: C₁₆H₁₄IN₃O₂

SMILES:

Ic1ccc(Nc2ncnc3c2cc(OC)c(OC)c3)cc1

InChI:

InChI=1/C16H14IN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.216 kcal/mol

Physical Properties
Molecular Weight: 407.211 g/mol	logS: -5.15828	SlogP: 3.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0212051	Sterimol/B1: 2.41177	Sterimol/B2: 2.48473	Sterimol/B3: 2.98247
Sterimol/B4: 8.69768	Sterimol/L: 18.2467

Surface and Volume Properties
Accessible surface: 562.773	Positive charged surface: 342.424	Negative charged surface: 214.656	Volume: 298
Hydrophobic surface: 472.675	Hydrophilic surface: 90.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.