MMsINC Database Search


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MMsINC code: MMs02656679

Type: Neutral
Formula: C₁₀H₇IN₂

SMILES:

Ic1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C10H7IN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4414 kcal/mol

Physical Properties
Molecular Weight: 282.084 g/mol	logS: -3.9857	SlogP: 2.7482	Reactive groups: 0

Topological Properties
Globularity: 2.73408e-07	Sterimol/B1: 2.3558	Sterimol/B2: 2.3602	Sterimol/B3: 4.14275
Sterimol/B4: 4.63069	Sterimol/L: 12.6138

Surface and Volume Properties
Accessible surface: 399.479	Positive charged surface: 167.621	Negative charged surface: 226.322	Volume: 194.375
Hydrophobic surface: 330.519	Hydrophilic surface: 68.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.