MMsINC Database Search


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MMsINC code: MMs00692096

Type: Neutral
Formula: C₁₄H₁₁IN₂O₂

SMILES:

Ic1ccc(cc1)\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C14H11IN2O2/c15-11-7-5-10(6-8-11)9-16-17-14(19)12-3-1-2-4-13(12)18/h1-9,18H,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8735 kcal/mol

Physical Properties
Molecular Weight: 366.158 g/mol	logS: -4.16772	SlogP: 2.7607	Reactive groups: 0

Topological Properties
Globularity: 0.00119504	Sterimol/B1: 2.33626	Sterimol/B2: 2.37974	Sterimol/B3: 2.53466
Sterimol/B4: 5.80409	Sterimol/L: 18.2864

Surface and Volume Properties
Accessible surface: 527.37	Positive charged surface: 242.727	Negative charged surface: 284.644	Volume: 263.625
Hydrophobic surface: 415.934	Hydrophilic surface: 111.436

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.