MMsINC Database Search


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MMsINC code: MMs02328493

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1NC(C(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2981 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.93454	SlogP: 1.34957	Reactive groups: 0

Topological Properties
Globularity: 0.0952453	Sterimol/B1: 2.95494	Sterimol/B2: 3.78274	Sterimol/B3: 4.54382
Sterimol/B4: 4.59149	Sterimol/L: 14.1443

Surface and Volume Properties
Accessible surface: 504.416	Positive charged surface: 311.334	Negative charged surface: 189.194	Volume: 274.625
Hydrophobic surface: 330.392	Hydrophilic surface: 174.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.