MMsINC Database Search


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MMsINC code: MMs00182974

Type: Neutral
Formula: C₁₁H₁₃Cl₃IN₃O

SMILES:

Ic1ccccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl

InChI:

InChI=1/C11H13Cl3IN3O/c1-18(2)10(19)17-9(11(12,13)14)16-8-6-4-3-5-7(8)15/h3-6,9,16H,1-2H3,(H,17,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7445 kcal/mol

Physical Properties
Molecular Weight: 436.508 g/mol	logS: -4.36915	SlogP: 4.0905	Reactive groups: 0

Topological Properties
Globularity: 0.166652	Sterimol/B1: 2.22947	Sterimol/B2: 4.19784	Sterimol/B3: 5.03959
Sterimol/B4: 7.99101	Sterimol/L: 12.4024

Surface and Volume Properties
Accessible surface: 537.335	Positive charged surface: 226.64	Negative charged surface: 310.695	Volume: 294.25
Hydrophobic surface: 365.857	Hydrophilic surface: 171.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.