MMsINC Database Search


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MMsINC code: MMs00708370

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O1CCCC1CNc1[nH]c2c(n1)N(c1ccccc1)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19N5O3/c1-21-15(23)13-14(22(17(21)24)11-6-3-2-4-7-11)20-16(19-13)18-10-12-8-5-9-25-12/h2-4,6-7,12H,5,8-10H2,1H3,(H2,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4856 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.7114	SlogP: 2.3443	Reactive groups: 0

Topological Properties
Globularity: 0.0494899	Sterimol/B1: 2.41617	Sterimol/B2: 3.36107	Sterimol/B3: 3.91484
Sterimol/B4: 9.77172	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 601.094	Positive charged surface: 426.451	Negative charged surface: 174.643	Volume: 314.125
Hydrophobic surface: 449.85	Hydrophilic surface: 151.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.