MMsINC Database Search


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MMsINC code: MMs00080684

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NCC(O)c1ccccc1)C

InChI:

InChI=1/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.446 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -2.65189	SlogP: 1.6621	Reactive groups: 0

Topological Properties
Globularity: 0.0475148	Sterimol/B1: 1.969	Sterimol/B2: 3.59776	Sterimol/B3: 3.64556
Sterimol/B4: 8.24379	Sterimol/L: 17.2112

Surface and Volume Properties
Accessible surface: 578.259	Positive charged surface: 423.324	Negative charged surface: 154.935	Volume: 306
Hydrophobic surface: 432.598	Hydrophilic surface: 145.661

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.