MMsINC Database Search


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MMsINC code: MMs00648335

Type: Neutral
Formula: C₁₆H₁₂IN₃O₂

SMILES:

Ic1cc2c(ncnc2Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C16H12IN3O2/c17-10-1-3-13-12(7-10)16(19-9-18-13)20-11-2-4-14-15(8-11)22-6-5-21-14/h1-4,7-9H,5-6H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5041 kcal/mol

Physical Properties
Molecular Weight: 405.195 g/mol	logS: -5.30712	SlogP: 3.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0264096	Sterimol/B1: 2.16937	Sterimol/B2: 3.08272	Sterimol/B3: 4.05435
Sterimol/B4: 6.78552	Sterimol/L: 16.2953

Surface and Volume Properties
Accessible surface: 544.244	Positive charged surface: 305.131	Negative charged surface: 232.995	Volume: 288.375
Hydrophobic surface: 451.614	Hydrophilic surface: 92.63

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.