MMsINC Database Search


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MMsINC code: MMs02628666

Type: Neutral
Formula: C₉H₁₁IN₂O₄

SMILES:

IC1=CN(C2OC(CC2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H11IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0169 kcal/mol

Physical Properties
Molecular Weight: 338.101 g/mol	logS: -2.55409	SlogP: 0.4209	Reactive groups: 0

Topological Properties
Globularity: 0.141165	Sterimol/B1: 3.11688	Sterimol/B2: 3.15509	Sterimol/B3: 4.21515
Sterimol/B4: 4.39601	Sterimol/L: 13.2875

Surface and Volume Properties
Accessible surface: 436.788	Positive charged surface: 235.298	Negative charged surface: 201.49	Volume: 216.25
Hydrophobic surface: 276.239	Hydrophilic surface: 160.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.