MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00100509

Type: Tautomer
Formula: C₁₄H₁₁IN₂

SMILES:

Ic1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H11IN2/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2562 kcal/mol

Physical Properties
Molecular Weight: 334.16 g/mol	logS: -5.05975	SlogP: 3.9556	Reactive groups: 0

Topological Properties
Globularity: 0.123535	Sterimol/B1: 2.19723	Sterimol/B2: 3.33009	Sterimol/B3: 4.63963
Sterimol/B4: 7.35586	Sterimol/L: 12.3063

Surface and Volume Properties
Accessible surface: 453.853	Positive charged surface: 198.779	Negative charged surface: 255.074	Volume: 246.375
Hydrophobic surface: 411.421	Hydrophilic surface: 42.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00100508
ASINEX-ZINC00255375