MMsINC Database Search


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MMsINC code: MMs03296592

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

Oc1ccccc1C(=O)N=Nc1c2c(n(Cc3ccccc3)c1O)cccc2

InChI:

InChI=1/C22H17N3O3/c26-19-13-7-5-11-17(19)21(27)24-23-20-16-10-4-6-12-18(16)25(22(20)28)14-15-8-2-1-3-9-15/h1-13,26,28H,14H2/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.651 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.1482	SlogP: 5.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0512089	Sterimol/B1: 2.26284	Sterimol/B2: 2.60963	Sterimol/B3: 5.2418
Sterimol/B4: 9.9044	Sterimol/L: 16.6058

Surface and Volume Properties
Accessible surface: 624.075	Positive charged surface: 329.021	Negative charged surface: 289.161	Volume: 348.875
Hydrophobic surface: 513.854	Hydrophilic surface: 110.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.