MMsINC Database Search


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MMsINC code: MMs01087034

Type: Neutral
Formula: C₁₀H₁₁I₂N₃O₃

SMILES:

Ic1cc([N+](=O)[O-])cc(I)c1NC(=O)CN(C)C

InChI:

InChI=1/C10H11I2N3O3/c1-14(2)5-9(16)13-10-7(11)3-6(15(17)18)4-8(10)12/h3-4H,5H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.988 kcal/mol

Physical Properties
Molecular Weight: 475.024 g/mol	logS: -4.25813	SlogP: 2.3041	Reactive groups: 0

Topological Properties
Globularity: 0.0665554	Sterimol/B1: 2.36386	Sterimol/B2: 3.59663	Sterimol/B3: 4.98212
Sterimol/B4: 6.83817	Sterimol/L: 14.65

Surface and Volume Properties
Accessible surface: 504.992	Positive charged surface: 221.777	Negative charged surface: 283.215	Volume: 267.75
Hydrophobic surface: 391.577	Hydrophilic surface: 113.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.