MMsINC Database Search


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MMsINC code: MMs02478800

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

o1c2nc3c(cccc3)c(Nc3cc(ccc3)/C(=N\OC)/C)c2cc1

InChI:

InChI=1/C20H17N3O2/c1-13(23-24-2)14-6-5-7-15(12-14)21-19-16-8-3-4-9-18(16)22-20-17(19)10-11-25-20/h3-12H,1-2H3,(H,21,22)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.854 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -6.34339	SlogP: 5.095	Reactive groups: 0

Topological Properties
Globularity: 0.145734	Sterimol/B1: 3.25329	Sterimol/B2: 4.68982	Sterimol/B3: 6.06639
Sterimol/B4: 7.14968	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 599.132	Positive charged surface: 368.695	Negative charged surface: 224.885	Volume: 321.5
Hydrophobic surface: 512.744	Hydrophilic surface: 86.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.