MMsINC Database Search


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MMsINC code: MMs02098604

Type: Neutral
Formula: C₁₃H₁₂IN₃O₂

SMILES:

Ic1ccc(nc1)NC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C13H12IN3O2/c1-19-11-5-3-10(4-6-11)16-13(18)17-12-7-2-9(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)=55.092 kcal/mol

Physical Properties
Molecular Weight: 369.162 g/mol	logS: -3.34707	SlogP: 3.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0178153	Sterimol/B1: 2.68986	Sterimol/B2: 3.27783	Sterimol/B3: 4.05082
Sterimol/B4: 4.27336	Sterimol/L: 18.2232

Surface and Volume Properties
Accessible surface: 525.356	Positive charged surface: 300.388	Negative charged surface: 224.968	Volume: 264.625
Hydrophobic surface: 437.614	Hydrophilic surface: 87.742

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.