MMsINC Database Search


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MMsINC code: MMs03668762

Type: Neutral
Formula: C₁₅H₁₅FN₂O

SMILES:

Fc1ccc(N=Nc2cc(ccc2O)C(C)C)cc1

InChI:

InChI=1/C15H15FN2O/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)=65.9216 kcal/mol

Physical Properties
Molecular Weight: 258.296 g/mol	logS: -4.71507	SlogP: 5.0701	Reactive groups: 0

Topological Properties
Globularity: 0.0401739	Sterimol/B1: 2.37388	Sterimol/B2: 3.08113	Sterimol/B3: 4.87206
Sterimol/B4: 6.34646	Sterimol/L: 14.9149

Surface and Volume Properties
Accessible surface: 506.624	Positive charged surface: 290.571	Negative charged surface: 216.053	Volume: 250.875
Hydrophobic surface: 420.134	Hydrophilic surface: 86.49

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.