MMsINC Database Search


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MMsINC code: MMs00615628

Type: Neutral
Formula: C₁₁H₉IN₂O₂

SMILES:

IC1=CN(Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C11H9IN2O2/c12-9-7-14(11(16)13-10(9)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1962 kcal/mol

Physical Properties
Molecular Weight: 328.109 g/mol	logS: -3.94878	SlogP: 2.3901	Reactive groups: 0

Topological Properties
Globularity: 0.15203	Sterimol/B1: 2.40789	Sterimol/B2: 4.22891	Sterimol/B3: 4.62674
Sterimol/B4: 5.08855	Sterimol/L: 12.0349

Surface and Volume Properties
Accessible surface: 435.013	Positive charged surface: 189.403	Negative charged surface: 245.61	Volume: 220.125
Hydrophobic surface: 319.546	Hydrophilic surface: 115.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.