MMsINC Database Search


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MMsINC code: MMs00000193

Type: Tautomer
Formula: C₁₂H₈IN₃

SMILES:

Ic1ccc(cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C12H8IN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7295 kcal/mol

Physical Properties
Molecular Weight: 321.121 g/mol	logS: -4.4498	SlogP: 3.3413	Reactive groups: 0

Topological Properties
Globularity: 4.33892e-07	Sterimol/B1: 2.35783	Sterimol/B2: 2.35817	Sterimol/B3: 3.31849
Sterimol/B4: 4.05032	Sterimol/L: 15.6098

Surface and Volume Properties
Accessible surface: 450.984	Positive charged surface: 196.449	Negative charged surface: 254.535	Volume: 223.75
Hydrophobic surface: 361.623	Hydrophilic surface: 89.361

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

search links for this molecule:

Parent related molecule:

MMs00000192
ACDBLOCKS-ZINC00337783