MMsINC Database Search


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MMsINC code: MMs01766651

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

o1c(ccc1\C=N\NC(=O)c1cccnc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H17N3O4/c1-2-26-20(25)15-7-5-14(6-8-15)18-10-9-17(27-18)13-22-23-19(24)16-4-3-11-21-12-16/h3-13H,2H2,1H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.167 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -5.1357	SlogP: 3.2822	Reactive groups: 0

Topological Properties
Globularity: 0.00196241	Sterimol/B1: 2.37467	Sterimol/B2: 2.37602	Sterimol/B3: 4.06073
Sterimol/B4: 6.3674	Sterimol/L: 23.6818

Surface and Volume Properties
Accessible surface: 676.245	Positive charged surface: 428.791	Negative charged surface: 247.455	Volume: 340.875
Hydrophobic surface: 511.647	Hydrophilic surface: 164.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.