MMsINC Database Search


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MMsINC code: MMs00834944

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

OC(=O)c1nccnc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H9N3O5/c17-11(9-10(13(20)21)15-5-4-14-9)16-8-3-1-2-7(6-8)12(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.05 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -1.08323	SlogP: 1.1253	Reactive groups: 0

Topological Properties
Globularity: 0.108501	Sterimol/B1: 2.23606	Sterimol/B2: 2.76312	Sterimol/B3: 4.79508
Sterimol/B4: 5.76824	Sterimol/L: 14.7204

Surface and Volume Properties
Accessible surface: 487.021	Positive charged surface: 302.907	Negative charged surface: 184.114	Volume: 240
Hydrophobic surface: 229.133	Hydrophilic surface: 257.888

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs00834945
CHEMDIV-ZINC00151540