MMsINC Database Search


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MMsINC code: MMs03736596

Type: Neutral
Formula: C₂₁H₁₂I₂N₂O

SMILES:

Ic1cc2c(c3c(cc(I)cc3)c3[nH]c(nc23)-c2cc(O)ccc2)cc1

InChI:

InChI=1/C21H12I2N2O/c22-12-4-6-15-16-7-5-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-2-1-3-14(26)8-11/h1-10,26H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3653 kcal/mol

Physical Properties
Molecular Weight: 562.148 g/mol	logS: -9.86709	SlogP: 6.4511	Reactive groups: 0

Topological Properties
Globularity: 0.00125301	Sterimol/B1: 2.35214	Sterimol/B2: 2.47989	Sterimol/B3: 6.31782
Sterimol/B4: 9.57882	Sterimol/L: 15.1903

Surface and Volume Properties
Accessible surface: 639.07	Positive charged surface: 223.289	Negative charged surface: 394.257	Volume: 360.375
Hydrophobic surface: 564.725	Hydrophilic surface: 74.345

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.