MMsINC Database Search


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MMsINC code: MMs00019984

Type: Neutral
Formula: C₆H₇IN₂O₂

SMILES:

IC1=CN(C)C(=O)N(C)C1=O

InChI:

InChI=1/C6H7IN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.26499 kcal/mol

Physical Properties
Molecular Weight: 266.038 g/mol	logS: -2.07489	SlogP: 0.8955	Reactive groups: 0

Topological Properties
Globularity: 0.0434038	Sterimol/B1: 2.37481	Sterimol/B2: 2.37563	Sterimol/B3: 2.87986
Sterimol/B4: 7.25762	Sterimol/L: 9.5053

Surface and Volume Properties
Accessible surface: 350.093	Positive charged surface: 193.514	Negative charged surface: 156.579	Volume: 160.5
Hydrophobic surface: 282.176	Hydrophilic surface: 67.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.