MMsINC Database Search


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MMsINC code: MMs00648337

Type: Neutral
Formula: C₁₄H₁₀IN₃O

SMILES:

Ic1cc2c(ncnc2Nc2cc(O)ccc2)cc1

InChI:

InChI=1/C14H10IN3O/c15-9-4-5-13-12(6-9)14(17-8-16-13)18-10-2-1-3-11(19)7-10/h1-8,19H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9577 kcal/mol

Physical Properties
Molecular Weight: 363.158 g/mol	logS: -4.69557	SlogP: 3.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0252377	Sterimol/B1: 2.1978	Sterimol/B2: 3.58413	Sterimol/B3: 4.10751
Sterimol/B4: 6.31013	Sterimol/L: 14.245

Surface and Volume Properties
Accessible surface: 496	Positive charged surface: 239.637	Negative charged surface: 250.533	Volume: 256
Hydrophobic surface: 371.561	Hydrophilic surface: 124.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.