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MMsINC code: MMs00195735

Type: Neutral
Formula: C₁₇H₁₅IN₂O₂

SMILES:

Ic1ccc(cc1)C(=O)N\N=C\c1cccc(CC=C)c1O

InChI:

InChI=1/C17H15IN2O2/c1-2-4-12-5-3-6-14(16(12)21)11-19-20-17(22)13-7-9-15(18)10-8-13/h2-3,5-11,21H,1,4H2,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7197 kcal/mol

Physical Properties
Molecular Weight: 406.223 g/mol	logS: -5.32588	SlogP: 3.48917	Reactive groups: 0

Topological Properties
Globularity: 0.0186731	Sterimol/B1: 2.097	Sterimol/B2: 2.41539	Sterimol/B3: 3.79133
Sterimol/B4: 7.35033	Sterimol/L: 19.407

Surface and Volume Properties
Accessible surface: 591.162	Positive charged surface: 296.631	Negative charged surface: 294.531	Volume: 312.875
Hydrophobic surface: 448.579	Hydrophilic surface: 142.583

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.