MMsINC Database Search


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MMsINC code: MMs00564153

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O1CCN(CC1)CC(O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C14H19N3O2/c18-12(9-16-5-7-19-8-6-16)10-17-11-15-13-3-1-2-4-14(13)17/h1-4,11-12,18H,5-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1815 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.68542	SlogP: 0.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0995624	Sterimol/B1: 2.97617	Sterimol/B2: 3.39682	Sterimol/B3: 4.5215
Sterimol/B4: 5.52617	Sterimol/L: 14.9856

Surface and Volume Properties
Accessible surface: 496.398	Positive charged surface: 373.734	Negative charged surface: 122.664	Volume: 260.125
Hydrophobic surface: 425.54	Hydrophilic surface: 70.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00564154
CHEMBLOCK-ZINC04623986