MMsINC Database Search


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MMsINC code: MMs02210280

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(N\N=C/1\C=C(C)/C(=N\O)/C=C\1C)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c1-10-9-14(18-20)11(2)8-13(10)16-17-15(19)12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,17,19)/b16-13+,18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.213 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.41	SlogP: 2.5088	Reactive groups: 0

Topological Properties
Globularity: 0.00636194	Sterimol/B1: 1.969	Sterimol/B2: 2.37526	Sterimol/B3: 2.51591
Sterimol/B4: 7.84034	Sterimol/L: 15.7307

Surface and Volume Properties
Accessible surface: 516.009	Positive charged surface: 280.187	Negative charged surface: 235.822	Volume: 261.125
Hydrophobic surface: 386.544	Hydrophilic surface: 129.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.