MMsINC Database Search


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MMsINC code: MMs02401342

Type: Neutral
Formula: C₁₃H₁₁IN₂O

SMILES:

Ic1ccc(N=Nc2ccc(O)cc2C)cc1

InChI:

InChI=1/C13H11IN2O/c1-9-8-12(17)6-7-13(9)16-15-11-4-2-10(14)3-5-11/h2-8,17H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6538 kcal/mol

Physical Properties
Molecular Weight: 338.148 g/mol	logS: -4.06772	SlogP: 4.72062	Reactive groups: 0

Topological Properties
Globularity: 0.00655574	Sterimol/B1: 2.08922	Sterimol/B2: 2.46934	Sterimol/B3: 2.50577
Sterimol/B4: 6.60833	Sterimol/L: 16.4552

Surface and Volume Properties
Accessible surface: 489.033	Positive charged surface: 220.507	Negative charged surface: 268.526	Volume: 245.875
Hydrophobic surface: 437.831	Hydrophilic surface: 51.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.