MMsINC Database Search


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MMsINC code: MMs00119144

Type: Neutral
Formula: C₁₂H₉IN₂O

SMILES:

Ic1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C12H9IN2O/c13-11-4-2-1-3-10(11)12(16)15-9-5-7-14-8-6-9/h1-8H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1557 kcal/mol

Physical Properties
Molecular Weight: 324.121 g/mol	logS: -3.08825	SlogP: 2.9385	Reactive groups: 0

Topological Properties
Globularity: 0.0200665	Sterimol/B1: 2.26792	Sterimol/B2: 2.4752	Sterimol/B3: 3.49722
Sterimol/B4: 6.83166	Sterimol/L: 13.5101

Surface and Volume Properties
Accessible surface: 441.452	Positive charged surface: 233.677	Negative charged surface: 207.776	Volume: 222.5
Hydrophobic surface: 400.917	Hydrophilic surface: 40.535

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.