MMsINC Database Search


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MMsINC code: MMs00803930

Type: Neutral
Formula: C₁₆H₁₂IN₃O₂

SMILES:

Ic1ccccc1C(=O)NCc1onc(n1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5959 kcal/mol

Physical Properties
Molecular Weight: 405.195 g/mol	logS: -6.08928	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0535232	Sterimol/B1: 3.46398	Sterimol/B2: 3.46494	Sterimol/B3: 4.21078
Sterimol/B4: 5.69132	Sterimol/L: 17.4116

Surface and Volume Properties
Accessible surface: 572.321	Positive charged surface: 261.509	Negative charged surface: 310.812	Volume: 293.875
Hydrophobic surface: 486.221	Hydrophilic surface: 86.1

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.