MMsINC Database Search


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MMsINC code: MMs01088725

Type: Neutral
Formula: C₂₁H₁₃BrI₂N₂O₃

SMILES:

Ic1cc(I)cc(\C=N\c2cc3nc(oc3cc2)-c2cc(Br)c(OC)cc2)c1O

InChI:

InChI=1/C21H13BrI2N2O3/c1-28-18-4-2-11(7-15(18)22)21-26-17-9-14(3-5-19(17)29-21)25-10-12-6-13(23)8-16(24)20(12)27/h2-10,27H,1H3/b25-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.573 kcal/mol

Physical Properties
Molecular Weight: 675.058 g/mol	logS: -9.38715	SlogP: 6.9313	Reactive groups: 0

Topological Properties
Globularity: 0.0132035	Sterimol/B1: 3.9122	Sterimol/B2: 3.98565	Sterimol/B3: 4.5115
Sterimol/B4: 5.7551	Sterimol/L: 23.0916

Surface and Volume Properties
Accessible surface: 751.34	Positive charged surface: 318.78	Negative charged surface: 432.561	Volume: 418.5
Hydrophobic surface: 664.979	Hydrophilic surface: 86.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.