MMsINC Database Search


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MMsINC code: MMs00089811

Type: Neutral
Formula: C₇H₇IN₂O₂

SMILES:

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

InChI:

InChI=1/C7H7IN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h2,4H,1,3H2,(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.21542 kcal/mol

Physical Properties
Molecular Weight: 278.049 g/mol	logS: -2.67711	SlogP: 1.1095	Reactive groups: 0

Topological Properties
Globularity: 0.100927	Sterimol/B1: 2.37266	Sterimol/B2: 3.48252	Sterimol/B3: 3.68216
Sterimol/B4: 4.88895	Sterimol/L: 11.3071

Surface and Volume Properties
Accessible surface: 374.923	Positive charged surface: 161.794	Negative charged surface: 213.129	Volume: 171.625
Hydrophobic surface: 206.903	Hydrophilic surface: 168.02

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.