MMsINC Database Search


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MMsINC code: MMs03034777

Type: Neutral
Formula: C₁₂H₁₅IN₂O₄

SMILES:

I\C=C\C1=CN(C2CC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H15IN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2541 kcal/mol

Physical Properties
Molecular Weight: 378.166 g/mol	logS: -2.62112	SlogP: 0.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0845858	Sterimol/B1: 3.28511	Sterimol/B2: 3.28967	Sterimol/B3: 3.57795
Sterimol/B4: 4.77124	Sterimol/L: 16.7989

Surface and Volume Properties
Accessible surface: 505.207	Positive charged surface: 275.279	Negative charged surface: 229.928	Volume: 261.5
Hydrophobic surface: 318.371	Hydrophilic surface: 186.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.