MMsINC Database Search


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MMsINC code: MMs01477492

Type: Neutral
Formula: C₂₀H₁₇N₃O₇

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C20H17N3O7/c1-29-20(28)14-8-4-5-9-15(14)21-16(24)11-30-17(25)10-23-19(27)13-7-3-2-6-12(13)18(26)22-23/h2-9H,10-11H2,1H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.067 kcal/mol

Physical Properties
Molecular Weight: 411.37 g/mol	logS: -4.61824	SlogP: 0.7557	Reactive groups: 1

Topological Properties
Globularity: 0.0368036	Sterimol/B1: 1.969	Sterimol/B2: 3.68025	Sterimol/B3: 4.29479
Sterimol/B4: 8.96958	Sterimol/L: 20.1408

Surface and Volume Properties
Accessible surface: 679.657	Positive charged surface: 422.248	Negative charged surface: 257.409	Volume: 357.125
Hydrophobic surface: 472.123	Hydrophilic surface: 207.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.