MMsINC Database Search


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MMsINC code: MMs00089813

Type: Neutral
Formula: C₈H₁₁IN₂O₂

SMILES:

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

InChI:

InChI=1/C8H11IN2O2/c1-5(2)3-11-4-6(9)7(12)10-8(11)13/h4-5H,3H2,1-2H3,(H,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.52736 kcal/mol

Physical Properties
Molecular Weight: 294.092 g/mol	logS: -2.91163	SlogP: 1.5795	Reactive groups: 0

Topological Properties
Globularity: 0.11672	Sterimol/B1: 2.42717	Sterimol/B2: 2.51756	Sterimol/B3: 3.95755
Sterimol/B4: 6.16029	Sterimol/L: 11.4776

Surface and Volume Properties
Accessible surface: 392.958	Positive charged surface: 195.782	Negative charged surface: 197.175	Volume: 192.5
Hydrophobic surface: 254.307	Hydrophilic surface: 138.651

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.