MMsINC Database Search


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MMsINC code: MMs02659548

Type: Neutral
Formula: C₁₃H₁₁IN₂O

SMILES:

Ic1ccccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C13H11IN2O/c1-9-5-4-8-12(15-9)16-13(17)10-6-2-3-7-11(10)14/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6928 kcal/mol

Physical Properties
Molecular Weight: 338.148 g/mol	logS: -3.7129	SlogP: 3.24692	Reactive groups: 0

Topological Properties
Globularity: 0.00505226	Sterimol/B1: 2.38387	Sterimol/B2: 2.51318	Sterimol/B3: 3.66354
Sterimol/B4: 6.29941	Sterimol/L: 14.2049

Surface and Volume Properties
Accessible surface: 471.069	Positive charged surface: 232.22	Negative charged surface: 238.849	Volume: 242.25
Hydrophobic surface: 433.455	Hydrophilic surface: 37.614

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.