MMsINC Database Search


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MMsINC code: MMs03782858

Type: Neutral
Formula: C₉H₁₁IN₂O₄

SMILES:

IC1CC(OC1CO)N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11IN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0617 kcal/mol

Physical Properties
Molecular Weight: 338.101 g/mol	logS: -2.28677	SlogP: 0.3827	Reactive groups: 0

Topological Properties
Globularity: 0.15212	Sterimol/B1: 2.63784	Sterimol/B2: 3.74555	Sterimol/B3: 4.32262
Sterimol/B4: 4.71693	Sterimol/L: 12.3206

Surface and Volume Properties
Accessible surface: 430.986	Positive charged surface: 221.64	Negative charged surface: 209.347	Volume: 215.75
Hydrophobic surface: 263.688	Hydrophilic surface: 167.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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.