MMsINC Database Search


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MMsINC code: MMs01985816

Type: Neutral
Formula: C₁₇H₁₆IN₃O

SMILES:

Ic1cc2c(ncnc2Nc2ccccc2OCCC)cc1

InChI:

InChI=1/C17H16IN3O/c1-2-9-22-16-6-4-3-5-15(16)21-17-13-10-12(18)7-8-14(13)19-11-20-17/h3-8,10-11H,2,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.099 kcal/mol

Physical Properties
Molecular Weight: 405.239 g/mol	logS: -5.63688	SlogP: 4.7668	Reactive groups: 0

Topological Properties
Globularity: 0.0230435	Sterimol/B1: 2.5089	Sterimol/B2: 3.6999	Sterimol/B3: 4.66998
Sterimol/B4: 8.44468	Sterimol/L: 15.0181

Surface and Volume Properties
Accessible surface: 585.263	Positive charged surface: 323.105	Negative charged surface: 257.096	Volume: 309.75
Hydrophobic surface: 488.762	Hydrophilic surface: 96.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.