MMsINC Database Search


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MMsINC code: MMs01629068

Type: Neutral
Formula: C₁₂H₁₀IN₃O

SMILES:

Ic1cc(NC(=O)c2nccnc2)ccc1C

InChI:

InChI=1/C12H10IN3O/c1-8-2-3-9(6-10(8)13)16-12(17)11-7-14-4-5-15-11/h2-7H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5885 kcal/mol

Physical Properties
Molecular Weight: 339.136 g/mol	logS: -2.1435	SlogP: 2.64192	Reactive groups: 0

Topological Properties
Globularity: 0.017537	Sterimol/B1: 2.60615	Sterimol/B2: 3.1784	Sterimol/B3: 4.06789
Sterimol/B4: 5.0876	Sterimol/L: 15.1018

Surface and Volume Properties
Accessible surface: 471.502	Positive charged surface: 270.184	Negative charged surface: 201.318	Volume: 237
Hydrophobic surface: 394.142	Hydrophilic surface: 77.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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.