MMsINC Database Search


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MMsINC code: MMs00824070

Type: Neutral
Formula: C₁₆H₁₁IN₂O₂

SMILES:

Ic1ccccc1\C=C/1\C(=O)N(NC\1=O)c1ccccc1

InChI:

InChI=1/C16H11IN2O2/c17-14-9-5-4-6-11(14)10-13-15(20)18-19(16(13)21)12-7-2-1-3-8-12/h1-10H,(H,18,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3627 kcal/mol

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

Topological Properties
Globularity: 0.0368393	Sterimol/B1: 3.08973	Sterimol/B2: 3.32422	Sterimol/B3: 3.90705
Sterimol/B4: 7.28658	Sterimol/L: 14.5105

Surface and Volume Properties
Accessible surface: 514.39	Positive charged surface: 228.673	Negative charged surface: 285.717	Volume: 279.75
Hydrophobic surface: 425.993	Hydrophilic surface: 88.397

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.