MMsINC Database Search


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MMsINC code: MMs03743217

Type: Neutral
Formula: C₂₀H₁₄Cl₂IN₃O₂

SMILES:

Ic1cc(C(=O)NCc2cccnc2)c(NC(=O)c2ccc(Cl)cc2Cl)cc1

InChI:

InChI=1/C20H14Cl2IN3O2/c21-13-3-5-15(17(22)8-13)20(28)26-18-6-4-14(23)9-16(18)19(27)25-11-12-2-1-7-24-10-12/h1-10H,11H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9317 kcal/mol

Physical Properties
Molecular Weight: 526.161 g/mol	logS: -6.47086	SlogP: 5.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0426072	Sterimol/B1: 2.72368	Sterimol/B2: 4.47397	Sterimol/B3: 4.59786
Sterimol/B4: 9.13197	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 685.458	Positive charged surface: 298.27	Negative charged surface: 387.188	Volume: 381.375
Hydrophobic surface: 615.408	Hydrophilic surface: 70.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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.