MMsINC Database Search


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MMsINC code: MMs01737561

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1CCCC1CN1C=Nc2c([nH]c3cc(OC)c(OC)cc23)C1=O

InChI:

InChI=1/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9173 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.22034	SlogP: 2.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0393882	Sterimol/B1: 2.16045	Sterimol/B2: 3.24601	Sterimol/B3: 3.9822
Sterimol/B4: 7.47563	Sterimol/L: 17.6119

Surface and Volume Properties
Accessible surface: 579.92	Positive charged surface: 452.849	Negative charged surface: 121.507	Volume: 301.625
Hydrophobic surface: 460.177	Hydrophilic surface: 119.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.