MMsINC Database Search


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MMsINC code: MMs01403437

Type: Neutral
Formula: C₁₇H₁₂IN₃O

SMILES:

Ic1ccccc1\C=N\NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H12IN3O/c18-14-7-3-1-6-13(14)11-19-21-17(22)16-10-9-12-5-2-4-8-15(12)20-16/h1-11H,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.764 kcal/mol

Physical Properties
Molecular Weight: 401.207 g/mol	logS: -5.27113	SlogP: 3.6033	Reactive groups: 0

Topological Properties
Globularity: 3.12475e-07	Sterimol/B1: 2.34631	Sterimol/B2: 2.36969	Sterimol/B3: 3.55911
Sterimol/B4: 5.86179	Sterimol/L: 18.3059

Surface and Volume Properties
Accessible surface: 556.311	Positive charged surface: 274.092	Negative charged surface: 276.683	Volume: 301.625
Hydrophobic surface: 475.175	Hydrophilic surface: 81.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.