MMsINC Database Search


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MMsINC code: MMs00371188

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C20H17N3O5/c1-11-4-3-5-14(8-11)23-18(25)15(17(24)22-20(23)28)10-21-16-9-13(19(26)27)7-6-12(16)2/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1467 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -4.72241	SlogP: 2.58044	Reactive groups: 0

Topological Properties
Globularity: 0.0464036	Sterimol/B1: 2.44759	Sterimol/B2: 4.27194	Sterimol/B3: 5.75908
Sterimol/B4: 6.70056	Sterimol/L: 18.3399

Surface and Volume Properties
Accessible surface: 624.331	Positive charged surface: 343.204	Negative charged surface: 281.127	Volume: 339.5
Hydrophobic surface: 396.28	Hydrophilic surface: 228.051

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00371189
ASINEX-ZINC04797351