MMsINC Database Search


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MMsINC code: MMs02935437

Type: Neutral
Formula: C₁₈H₁₄IN₃O₃

SMILES:

Ic1cc(C(=O)NCc2occc2)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C18H14IN3O3/c19-13-5-6-16(22-17(23)12-3-1-7-20-10-12)15(9-13)18(24)21-11-14-4-2-8-25-14/h1-10H,11H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6278 kcal/mol

Physical Properties
Molecular Weight: 447.232 g/mol	logS: -4.75385	SlogP: 3.7279	Reactive groups: 0

Topological Properties
Globularity: 0.0288514	Sterimol/B1: 2.76016	Sterimol/B2: 3.51845	Sterimol/B3: 3.83566
Sterimol/B4: 9.44035	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 622.424	Positive charged surface: 307.183	Negative charged surface: 315.241	Volume: 330.25
Hydrophobic surface: 527.491	Hydrophilic surface: 94.933

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: 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.