MMsINC Database Search


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MMsINC code: MMs02354696

Type: Neutral
Formula: C₈H₆N₂O₅

SMILES:

OC(=O)c1cccnc1NC(=O)C(O)=O

InChI:

InChI=1/C8H6N2O5/c11-6(8(14)15)10-5-4(7(12)13)2-1-3-9-5/h1-3H,(H,12,13)(H,14,15)(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4142 kcal/mol

Physical Properties
Molecular Weight: 210.145 g/mol	logS: -0.60533	SlogP: -0.1971	Reactive groups: 0

Topological Properties
Globularity: 0.000814464	Sterimol/B1: 2.10119	Sterimol/B2: 2.13932	Sterimol/B3: 3.28566
Sterimol/B4: 6.49919	Sterimol/L: 11.8641

Surface and Volume Properties
Accessible surface: 378.122	Positive charged surface: 223.952	Negative charged surface: 154.17	Volume: 167.875
Hydrophobic surface: 127.696	Hydrophilic surface: 250.426

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02354697
NCID-ZINC01731908