MMsINC Database Search


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MMsINC code: MMs01072656

Type: Neutral
Formula: C₁₅H₁₁IN₂

SMILES:

Ic1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C15H11IN2/c16-12-5-7-13(8-6-12)17-9-11-10-18-15-4-2-1-3-14(11)15/h1-10,18H/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2542 kcal/mol

Physical Properties
Molecular Weight: 346.171 g/mol	logS: -4.59104	SlogP: 4.5231	Reactive groups: 0

Topological Properties
Globularity: 0.0268524	Sterimol/B1: 2.41386	Sterimol/B2: 2.54194	Sterimol/B3: 3.15244
Sterimol/B4: 6.85685	Sterimol/L: 16.4582

Surface and Volume Properties
Accessible surface: 501.372	Positive charged surface: 220.911	Negative charged surface: 274.618	Volume: 258
Hydrophobic surface: 437.19	Hydrophilic surface: 64.182

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.