MMsINC Database Search


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MMsINC code: MMs00492499

Type: Neutral
Formula: C₁₂H₁₁IN₂

SMILES:

Ic1cc(\N=C\c2[nH]ccc2)ccc1C

InChI:

InChI=1/C12H11IN2/c1-9-4-5-10(7-12(9)13)15-8-11-3-2-6-14-11/h2-8,14H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4418 kcal/mol

Physical Properties
Molecular Weight: 310.138 g/mol	logS: -3.05775	SlogP: 3.67832	Reactive groups: 0

Topological Properties
Globularity: 0.0235387	Sterimol/B1: 2.5558	Sterimol/B2: 3.30564	Sterimol/B3: 4.02657
Sterimol/B4: 5.08583	Sterimol/L: 14.4699

Surface and Volume Properties
Accessible surface: 460.39	Positive charged surface: 216.324	Negative charged surface: 244.065	Volume: 227
Hydrophobic surface: 383.376	Hydrophilic surface: 77.014

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.