MMsINC Database Search


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MMsINC code: MMs02101738

Type: Tautomer
Formula: C₉H₉IN₂O₂

SMILES:

Ic1ccc(nc1)NC(=O)CC(=O)C

InChI:

InChI=1/C9H9IN2O2/c1-6(13)4-9(14)12-8-3-2-7(10)5-11-8/h2-3,5H,4H2,1H3,(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8771 kcal/mol

Physical Properties
Molecular Weight: 304.087 g/mol	logS: -1.85224	SlogP: 1.6038	Reactive groups: 1

Topological Properties
Globularity: 0.0126831	Sterimol/B1: 2.39957	Sterimol/B2: 2.44688	Sterimol/B3: 3.71209
Sterimol/B4: 4.10002	Sterimol/L: 15.0505

Surface and Volume Properties
Accessible surface: 425.301	Positive charged surface: 220.165	Negative charged surface: 205.135	Volume: 201.5
Hydrophobic surface: 334.709	Hydrophilic surface: 90.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02101737
KEYORGANICS-ZINC01393893