MMsINC Database Search


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MMsINC code: MMs01074434

Type: Neutral
Formula: C₁₃H₇N₃O₆

SMILES:

O=C1NC(=O)NC=C1N1C(=O)c2c(ccc(c2)C(O)=O)C1=O

InChI:

InChI=1/C13H7N3O6/c17-9-8(4-14-13(22)15-9)16-10(18)6-2-1-5(12(20)21)3-7(6)11(16)19/h1-4H,(H,20,21)(H2,14,15,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1434 kcal/mol

Physical Properties
Molecular Weight: 301.214 g/mol	logS: -2.79219	SlogP: -0.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0388243	Sterimol/B1: 2.66423	Sterimol/B2: 3.0793	Sterimol/B3: 3.7019
Sterimol/B4: 4.88234	Sterimol/L: 16.3111

Surface and Volume Properties
Accessible surface: 469.093	Positive charged surface: 233.943	Negative charged surface: 235.15	Volume: 234.75
Hydrophobic surface: 148.711	Hydrophilic surface: 320.382

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

MMs01074435
CHEMSTAR-ZINC00286243