MMsINC Database Search


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MMsINC code: MMs02716327

Type: Neutral
Formula: C₁₆H₁₁IN₂

SMILES:

Ic1ccccc1\N=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H11IN2/c17-14-6-2-4-8-16(14)18-11-13-10-9-12-5-1-3-7-15(12)19-13/h1-11H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3205 kcal/mol

Physical Properties
Molecular Weight: 358.182 g/mol	logS: -5.0426	SlogP: 4.59	Reactive groups: 0

Topological Properties
Globularity: 0.0182243	Sterimol/B1: 2.59403	Sterimol/B2: 3.78316	Sterimol/B3: 4.74165
Sterimol/B4: 4.92495	Sterimol/L: 16.1409

Surface and Volume Properties
Accessible surface: 514.914	Positive charged surface: 235.412	Negative charged surface: 273.967	Volume: 269.625
Hydrophobic surface: 479.97	Hydrophilic surface: 34.944

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.