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MMsINC code: MMs00229175

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1N=C(CC1C(=O)NCc1cccnc1)c1ccccc1O

InChI:

InChI=1/C16H15N3O3/c20-14-6-2-1-5-12(14)13-8-15(22-19-13)16(21)18-10-11-4-3-7-17-9-11/h1-7,9,15,20H,8,10H2,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8494 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.26848	SlogP: 1.863	Reactive groups: 0

Topological Properties
Globularity: 0.0603907	Sterimol/B1: 2.47097	Sterimol/B2: 3.38482	Sterimol/B3: 3.83732
Sterimol/B4: 7.15796	Sterimol/L: 15.9591

Surface and Volume Properties
Accessible surface: 550.66	Positive charged surface: 348.516	Negative charged surface: 202.144	Volume: 280.375
Hydrophobic surface: 401.485	Hydrophilic surface: 149.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.