MMsINC Database Search


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MMsINC code: MMs02788211

Type: Neutral
Formula: C₁₄H₁₀INO₃

SMILES:

Ic1cc(C(O)=O)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C14H10INO3/c15-10-6-7-12(11(8-10)14(18)19)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8963 kcal/mol

Physical Properties
Molecular Weight: 367.142 g/mol	logS: -4.31579	SlogP: 3.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0180273	Sterimol/B1: 2.51668	Sterimol/B2: 2.56489	Sterimol/B3: 4.74855
Sterimol/B4: 4.96133	Sterimol/L: 15.979

Surface and Volume Properties
Accessible surface: 496.069	Positive charged surface: 213.954	Negative charged surface: 282.115	Volume: 257.375
Hydrophobic surface: 383.295	Hydrophilic surface: 112.774

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02788212
PUBCHEM-ZINC01208620