MMsINC Database Search


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MMsINC code: MMs00805212

Type: Neutral
Formula: C₁₃H₁₁IN₂O

SMILES:

Ic1ccc(nc1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C13H11IN2O/c14-11-6-7-12(15-9-11)16-13(17)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4992 kcal/mol

Physical Properties
Molecular Weight: 338.148 g/mol	logS: -3.46098	SlogP: 2.86737	Reactive groups: 0

Topological Properties
Globularity: 0.0732079	Sterimol/B1: 3.60841	Sterimol/B2: 3.64198	Sterimol/B3: 3.75756
Sterimol/B4: 4.67775	Sterimol/L: 15.6749

Surface and Volume Properties
Accessible surface: 490.299	Positive charged surface: 249.008	Negative charged surface: 241.291	Volume: 245.125
Hydrophobic surface: 435.319	Hydrophilic surface: 54.98

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.