MMsINC Database Search


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MMsINC code: MMs03105438

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)-c1[nH]nc(O)c1CCN

InChI:

InChI=1/C13H17N3O3/c1-18-9-5-8(6-10(7-9)19-2)12-11(3-4-14)13(17)16-15-12/h5-7H,3-4,14H2,1-2H3,(H2,15,16,17)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3958 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -1.99256	SlogP: 1.30067	Reactive groups: 0

Topological Properties
Globularity: 0.157207	Sterimol/B1: 2.01277	Sterimol/B2: 2.41702	Sterimol/B3: 5.26223
Sterimol/B4: 6.75066	Sterimol/L: 13.0906

Surface and Volume Properties
Accessible surface: 491.789	Positive charged surface: 376.825	Negative charged surface: 114.964	Volume: 251.125
Hydrophobic surface: 287.082	Hydrophilic surface: 204.707

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03105441
PUBCHEM-ZINC04235055