MMsINC Database Search


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MMsINC code: MMs02768788

Type: Neutral
Formula: C₁₀H₉IN₂

SMILES:

Ic1ncn(c1)-c1ccc(cc1)C

InChI:

InChI=1/C10H9IN2/c1-8-2-4-9(5-3-8)13-6-10(11)12-7-13/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5922 kcal/mol

Physical Properties
Molecular Weight: 284.1 g/mol	logS: -3.48367	SlogP: 2.78532	Reactive groups: 0

Topological Properties
Globularity: 0.00880721	Sterimol/B1: 2.36094	Sterimol/B2: 2.51218	Sterimol/B3: 3.48741
Sterimol/B4: 4.06015	Sterimol/L: 13.9254

Surface and Volume Properties
Accessible surface: 407.608	Positive charged surface: 169.33	Negative charged surface: 238.278	Volume: 196.5
Hydrophobic surface: 366.793	Hydrophilic surface: 40.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.