MMsINC Database Search


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MMsINC code: MMs03403604

Type: Neutral
Formula: C₇H₅IN₂O₂

SMILES:

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

InChI:

InChI=1/C7H5IN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h1,4H,3H2,(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.97414 kcal/mol

Physical Properties
Molecular Weight: 276.033 g/mol	logS: -3.09953	SlogP: 0.556708	Reactive groups: 0

Topological Properties
Globularity: 0.165288	Sterimol/B1: 2.3229	Sterimol/B2: 4.24158	Sterimol/B3: 4.26876
Sterimol/B4: 4.8472	Sterimol/L: 10.6139

Surface and Volume Properties
Accessible surface: 371.136	Positive charged surface: 131.008	Negative charged surface: 240.128	Volume: 167.625
Hydrophobic surface: 235.26	Hydrophilic surface: 135.876

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.