MMsINC Database Search


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MMsINC code: MMs00199434

Type: Neutral
Formula: C₁₅H₁₀IN₃O₂

SMILES:

Ic1ccccc1C(=O)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H10IN3O2/c16-11-7-3-1-5-9(11)14(20)19-18-13-10-6-2-4-8-12(10)17-15(13)21/h1-8H,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.785 kcal/mol

Physical Properties
Molecular Weight: 391.168 g/mol	logS: -5.1794	SlogP: 2.3774	Reactive groups: 0

Topological Properties
Globularity: 3.16447e-07	Sterimol/B1: 2.34624	Sterimol/B2: 2.36976	Sterimol/B3: 4.22476
Sterimol/B4: 5.75593	Sterimol/L: 16.5792

Surface and Volume Properties
Accessible surface: 527.155	Positive charged surface: 241.599	Negative charged surface: 285.556	Volume: 276.875
Hydrophobic surface: 406.804	Hydrophilic surface: 120.351

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.