MMsINC Database Search


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MMsINC code: MMs00825031

Type: Neutral
Formula: C₁₆H₁₁IN₂O₂

SMILES:

Ic1cc(ccc1)\C=C/1\C(=O)N(NC\1=O)c1ccccc1

InChI:

InChI=1/C16H11IN2O2/c17-12-6-4-5-11(9-12)10-14-15(20)18-19(16(14)21)13-7-2-1-3-8-13/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)=86.9527 kcal/mol

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

Topological Properties
Globularity: 0.0329542	Sterimol/B1: 3.07055	Sterimol/B2: 3.30957	Sterimol/B3: 3.79701
Sterimol/B4: 7.389	Sterimol/L: 16.3051

Surface and Volume Properties
Accessible surface: 523.449	Positive charged surface: 227.269	Negative charged surface: 296.181	Volume: 280
Hydrophobic surface: 434.425	Hydrophilic surface: 89.024

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.