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IFLAB-ZINC00063434

MMsINC code: MMs01972441

Type: Tautomer
Formula: C₁₂H₉IN₂

SMILES:

Ic1ccccc1\C=N/c1ncccc1

InChI:

InChI=1/C12H9IN2/c13-11-6-2-1-5-10(11)9-15-12-7-3-4-8-14-12/h1-9H/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9468 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 308.122 g/mol	logS: -3.35426	SlogP: 3.4368	Reactive groups: 0

Topological Properties
Globularity: 0.112543	Sterimol/B1: 2.097	Sterimol/B2: 2.6784	Sterimol/B3: 4.32925
Sterimol/B4: 6.01904	Sterimol/L: 11.8494

Surface and Volume Properties
Accessible surface: 414.593	Positive charged surface: 201.675	Negative charged surface: 212.918	Volume: 215.125
Hydrophobic surface: 371.066	Hydrophilic surface: 43.527

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

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Parent related molecule:

MMs01972440
IFLAB-ZINC00063434