MMsINC Database Search


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MMsINC code: MMs02814505

Type: Neutral
Formula: C₁₄H₁₀IN₃

SMILES:

Ic1ccccc1-c1nc(N)c2c(n1)cccc2

InChI:

InChI=1/C14H10IN3/c15-11-7-3-1-5-9(11)14-17-12-8-4-2-6-10(12)13(16)18-14/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8013 kcal/mol

Physical Properties
Molecular Weight: 347.159 g/mol	logS: -5.84374	SlogP: 3.4836	Reactive groups: 0

Topological Properties
Globularity: 8.32334e-07	Sterimol/B1: 2.34544	Sterimol/B2: 2.37056	Sterimol/B3: 4.79427
Sterimol/B4: 5.47535	Sterimol/L: 14.1932

Surface and Volume Properties
Accessible surface: 457.135	Positive charged surface: 217.144	Negative charged surface: 228.919	Volume: 248.375
Hydrophobic surface: 368.259	Hydrophilic surface: 88.876

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.