MMsINC Database Search


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MMsINC code: MMs01477388

Type: Neutral
Formula: C₂₀H₁₅N₃O₆

SMILES:

O=C1N(CCOC(=O)CN2NC(=O)c3c(cccc3)C2=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H15N3O6/c24-16(11-23-20(28)13-6-2-1-5-12(13)17(25)21-23)29-10-9-22-18(26)14-7-3-4-8-15(14)19(22)27/h1-8H,9-11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4137 kcal/mol

Physical Properties
Molecular Weight: 393.355 g/mol	logS: -4.58427	SlogP: 0.6266	Reactive groups: 1

Topological Properties
Globularity: 0.0697899	Sterimol/B1: 3.42689	Sterimol/B2: 3.59938	Sterimol/B3: 4.8183
Sterimol/B4: 6.25506	Sterimol/L: 17.6184

Surface and Volume Properties
Accessible surface: 632.907	Positive charged surface: 360.072	Negative charged surface: 272.835	Volume: 340.125
Hydrophobic surface: 432.14	Hydrophilic surface: 200.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.