MMsINC Database Search


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MMsINC code: MMs03668764

Type: Neutral
Formula: C₁₅H₁₅IN₂O

SMILES:

Ic1ccc(N=Nc2cc(ccc2O)C(C)C)cc1

InChI:

InChI=1/C15H15IN2O/c1-10(2)11-3-8-15(19)14(9-11)18-17-13-6-4-12(16)5-7-13/h3-10,19H,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2786 kcal/mol

Physical Properties
Molecular Weight: 366.202 g/mol	logS: -5.41161	SlogP: 5.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0392237	Sterimol/B1: 2.37383	Sterimol/B2: 3.05132	Sterimol/B3: 4.87087
Sterimol/B4: 6.35907	Sterimol/L: 16.5152

Surface and Volume Properties
Accessible surface: 543.576	Positive charged surface: 269.496	Negative charged surface: 274.08	Volume: 279.875
Hydrophobic surface: 457.617	Hydrophilic surface: 85.959

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.