MMsINC Database Search


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MMsINC code: MMs00413496

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2/c1-12(14-7-3-2-4-8-14)19-16(21)15(20)18-11-13-6-5-9-17-10-13/h2-10,12H,11H2,1H3,(H,18,20)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1946 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.54055	SlogP: 1.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0643113	Sterimol/B1: 2.11771	Sterimol/B2: 2.68678	Sterimol/B3: 4.50783
Sterimol/B4: 5.79286	Sterimol/L: 18.0018

Surface and Volume Properties
Accessible surface: 562.483	Positive charged surface: 351.418	Negative charged surface: 211.065	Volume: 278.25
Hydrophobic surface: 428.679	Hydrophilic surface: 133.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.