MMsINC Database Search


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MMsINC code: MMs02193972

Type: Neutral
Formula: C₁₅H₁₀IN₃O₂

SMILES:

Ic1cc(ccc1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C15H10IN3O2/c16-10-5-3-4-9(8-10)14(20)19-18-13-11-6-1-2-7-12(11)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)=112.137 kcal/mol

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

Topological Properties
Globularity: 0.00247426	Sterimol/B1: 2.097	Sterimol/B2: 3.01824	Sterimol/B3: 3.71959
Sterimol/B4: 7.53771	Sterimol/L: 14.6504

Surface and Volume Properties
Accessible surface: 519.365	Positive charged surface: 209.481	Negative charged surface: 309.884	Volume: 274.125
Hydrophobic surface: 367.701	Hydrophilic surface: 151.664

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.