MMsINC Database Search


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MMsINC code: MMs03233082

Type: Neutral
Formula: C₁₀H₁₁IN₂

SMILES:

Ic1nc2c(n1CCC)cccc2

InChI:

InChI=1/C10H11IN2/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7946 kcal/mol

Physical Properties
Molecular Weight: 286.116 g/mol	logS: -3.82083	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0580316	Sterimol/B1: 2.43632	Sterimol/B2: 3.05307	Sterimol/B3: 3.25655
Sterimol/B4: 6.81523	Sterimol/L: 11.8191

Surface and Volume Properties
Accessible surface: 407.501	Positive charged surface: 197.472	Negative charged surface: 210.029	Volume: 202.875
Hydrophobic surface: 352.566	Hydrophilic surface: 54.935

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.