MMsINC Database Search


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MMsINC code: MMs00786242

Type: Neutral
Formula: C₁₃H₁₂IN₃O

SMILES:

Ic1ccc(nc1)NC(=O)Nc1ccccc1C

InChI:

InChI=1/C13H12IN3O/c1-9-4-2-3-5-11(9)16-13(18)17-12-7-6-10(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8798 kcal/mol

Physical Properties
Molecular Weight: 353.163 g/mol	logS: -3.45716	SlogP: 3.63862	Reactive groups: 0

Topological Properties
Globularity: 0.0178269	Sterimol/B1: 2.01677	Sterimol/B2: 2.64225	Sterimol/B3: 3.00486
Sterimol/B4: 6.74145	Sterimol/L: 16.1542

Surface and Volume Properties
Accessible surface: 501.984	Positive charged surface: 258.43	Negative charged surface: 243.555	Volume: 256.875
Hydrophobic surface: 435.303	Hydrophilic surface: 66.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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.