MMsINC Database Search


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MMsINC code: MMs03546630

Type: Neutral
Formula: C₁₃H₉IN₂

SMILES:

Ic1cc2c(nc3c(cccc3)c2N)cc1

InChI:

InChI=1/C13H9IN2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6937 kcal/mol

Physical Properties
Molecular Weight: 320.133 g/mol	logS: -4.5325	SlogP: 3.5748	Reactive groups: 0

Topological Properties
Globularity: 9.74044e-08	Sterimol/B1: 2.35774	Sterimol/B2: 2.35826	Sterimol/B3: 4.02258
Sterimol/B4: 4.79214	Sterimol/L: 13.8508

Surface and Volume Properties
Accessible surface: 433.676	Positive charged surface: 179.506	Negative charged surface: 243.099	Volume: 227.875
Hydrophobic surface: 364.088	Hydrophilic surface: 69.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.