MMsINC Database Search


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MMsINC code: MMs01291193

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O(CC(O)=O)c1ccccc1\C=N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C17H13N3O4/c21-15(22)10-24-14-8-4-1-5-11(14)9-18-20-16-12-6-2-3-7-13(12)19-17(16)23/h1-9H,10H2,(H,21,22)(H,19,20,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.185 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.18885	SlogP: 1.9253	Reactive groups: 0

Topological Properties
Globularity: 0.00583148	Sterimol/B1: 2.097	Sterimol/B2: 2.4348	Sterimol/B3: 2.7051
Sterimol/B4: 8.70649	Sterimol/L: 16.9389

Surface and Volume Properties
Accessible surface: 566.145	Positive charged surface: 320.223	Negative charged surface: 245.923	Volume: 290.125
Hydrophobic surface: 331.437	Hydrophilic surface: 234.708

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01291194
ENAMINE-ZINC03141033