MMsINC Database Search


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MMsINC code: MMs00689747

Type: Neutral
Formula: C₁₄H₁₁IN₂O₂

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C14H11IN2O2/c15-10-5-3-4-9(8-10)14(19)17-12-7-2-1-6-11(12)13(16)18/h1-8H,(H2,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.508 kcal/mol

Physical Properties
Molecular Weight: 366.158 g/mol	logS: -4.59851	SlogP: 2.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0228731	Sterimol/B1: 2.69777	Sterimol/B2: 3.37859	Sterimol/B3: 3.46359
Sterimol/B4: 6.7206	Sterimol/L: 14.0527

Surface and Volume Properties
Accessible surface: 493.835	Positive charged surface: 222.978	Negative charged surface: 270.857	Volume: 258.5
Hydrophobic surface: 372.966	Hydrophilic surface: 120.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.