MMsINC Database Search


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MMsINC code: MMs02739984

Type: Neutral
Formula: C₁₂H₁₁IN₄O

SMILES:

Ic1cc(ccc1)\C=N\NC(=O)c1n(ncc1)C

InChI:

InChI=1/C12H11IN4O/c1-17-11(5-6-15-17)12(18)16-14-8-9-3-2-4-10(13)7-9/h2-8H,1H3,(H,16,18)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7366 kcal/mol

Physical Properties
Molecular Weight: 354.151 g/mol	logS: -3.01264	SlogP: 2.1478	Reactive groups: 0

Topological Properties
Globularity: 0.00437852	Sterimol/B1: 2.53484	Sterimol/B2: 2.74284	Sterimol/B3: 3.89891
Sterimol/B4: 5.86886	Sterimol/L: 15.3152

Surface and Volume Properties
Accessible surface: 511.434	Positive charged surface: 277.14	Negative charged surface: 234.293	Volume: 255.375
Hydrophobic surface: 413.384	Hydrophilic surface: 98.05

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.