MMsINC Database Search


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MMsINC code: MMs01487964

Type: Neutral
Formula: C₁₇H₁₄IN₃O₂

SMILES:

Ic1ccccc1NC(=O)COc1nc(nc2c1cccc2)C

InChI:

InChI=1/C17H14IN3O2/c1-11-19-14-8-4-2-6-12(14)17(20-11)23-10-16(22)21-15-9-5-3-7-13(15)18/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2055 kcal/mol

Physical Properties
Molecular Weight: 419.222 g/mol	logS: -5.4763	SlogP: 3.56032	Reactive groups: 0

Topological Properties
Globularity: 0.0151545	Sterimol/B1: 1.969	Sterimol/B2: 2.49742	Sterimol/B3: 3.82348
Sterimol/B4: 8.8889	Sterimol/L: 16.9506

Surface and Volume Properties
Accessible surface: 595.442	Positive charged surface: 303.47	Negative charged surface: 286.662	Volume: 314.25
Hydrophobic surface: 516.179	Hydrophilic surface: 79.263

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.