MMsINC Database Search


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MMsINC code: MMs03367790

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N\c1cc(ccc1)C(O)=O)/C

InChI:

InChI=1/C20H17N3O5/c1-11-6-8-15(9-7-11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-5-3-4-13(10-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4402 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -4.80446	SlogP: 3.31162	Reactive groups: 0

Topological Properties
Globularity: 0.0455753	Sterimol/B1: 3.23279	Sterimol/B2: 3.35244	Sterimol/B3: 3.79823
Sterimol/B4: 7.85562	Sterimol/L: 17.7417

Surface and Volume Properties
Accessible surface: 626.383	Positive charged surface: 350.412	Negative charged surface: 275.971	Volume: 340.875
Hydrophobic surface: 389.507	Hydrophilic surface: 236.876

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

MMs03367791
PUBCHEM-ZINC05739789