MMsINC Database Search


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MMsINC code: MMs00287931

Type: Neutral
Formula: C₁₄H₁₁IN₂O₂

SMILES:

Ic1ccccc1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C14H11IN2O2/c15-11-7-3-1-5-9(11)14(19)17-12-8-4-2-6-10(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)=88.7185 kcal/mol

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

Topological Properties
Globularity: 0.0153821	Sterimol/B1: 2.37544	Sterimol/B2: 3.55266	Sterimol/B3: 4.05382
Sterimol/B4: 6.38552	Sterimol/L: 13.9296

Surface and Volume Properties
Accessible surface: 485.388	Positive charged surface: 229.827	Negative charged surface: 255.561	Volume: 257.875
Hydrophobic surface: 376.264	Hydrophilic surface: 109.124

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.