MMsINC Database Search


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MMsINC code: MMs00897922

Type: Neutral
Formula: C₁₇H₁₃IN₂O₄

SMILES:

Ic1ccc(NC(=O)C2=Cc3c(OC2=O)c(ncc3CO)C)cc1

InChI:

InChI=1/C17H13IN2O4/c1-9-15-13(10(8-21)7-19-9)6-14(17(23)24-15)16(22)20-12-4-2-11(18)3-5-12/h2-7,21H,8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7463 kcal/mol

Physical Properties
Molecular Weight: 436.205 g/mol	logS: -4.59481	SlogP: 2.69442	Reactive groups: 0

Topological Properties
Globularity: 0.0229573	Sterimol/B1: 2.07214	Sterimol/B2: 2.53768	Sterimol/B3: 3.15117
Sterimol/B4: 8.54686	Sterimol/L: 17.8399

Surface and Volume Properties
Accessible surface: 583.864	Positive charged surface: 309.942	Negative charged surface: 273.922	Volume: 312.75
Hydrophobic surface: 436.044	Hydrophilic surface: 147.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.