MMsINC Database Search


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MMsINC code: MMs00803513

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(C)c1cc(NC(=O)C(=O)NCc2ncccc2)ccc1

InChI:

InChI=1/C16H15N3O3/c1-11(20)12-5-4-7-13(9-12)19-16(22)15(21)18-10-14-6-2-3-8-17-14/h2-9H,10H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8176 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.73449	SlogP: 1.8055	Reactive groups: 0

Topological Properties
Globularity: 0.0329074	Sterimol/B1: 2.51871	Sterimol/B2: 3.27957	Sterimol/B3: 3.63458
Sterimol/B4: 7.19382	Sterimol/L: 16.5328

Surface and Volume Properties
Accessible surface: 563.414	Positive charged surface: 339.387	Negative charged surface: 224.027	Volume: 280
Hydrophobic surface: 406.8	Hydrophilic surface: 156.614

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.