MMsINC Database Search


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MMsINC code: MMs02733570

Type: Neutral
Formula: C₁₆H₁₁IN₂O₂

SMILES:

Ic1ccc(N2NC(=O)/C(=C/c3ccccc3)/C2=O)cc1

InChI:

InChI=1/C16H11IN2O2/c17-12-6-8-13(9-7-12)19-16(21)14(15(20)18-19)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9225 kcal/mol

Physical Properties
Molecular Weight: 390.18 g/mol	logS: -5.18914	SlogP: 2.7526	Reactive groups: 0

Topological Properties
Globularity: 0.0286192	Sterimol/B1: 2.8567	Sterimol/B2: 2.90745	Sterimol/B3: 3.23361
Sterimol/B4: 7.62389	Sterimol/L: 15.9602

Surface and Volume Properties
Accessible surface: 521.878	Positive charged surface: 225.005	Negative charged surface: 296.873	Volume: 281.625
Hydrophobic surface: 433.156	Hydrophilic surface: 88.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.