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MMsINC code: MMs03376216

Type: Neutral
Formula: C₁₁H₉N₃O₄

SMILES:

OC(=O)c1c2c(ncnc2NCC(O)=O)ccc1

InChI:

InChI=1/C11H9N3O4/c15-8(16)4-12-10-9-6(11(17)18)2-1-3-7(9)13-5-14-10/h1-3,5H,4H2,(H,15,16)(H,17,18)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1592 kcal/mol

Physical Properties
Molecular Weight: 247.21 g/mol	logS: -2.20738	SlogP: 0.8245	Reactive groups: 0

Topological Properties
Globularity: 0.0241239	Sterimol/B1: 2.76331	Sterimol/B2: 2.93021	Sterimol/B3: 3.35525
Sterimol/B4: 6.43133	Sterimol/L: 13.0724

Surface and Volume Properties
Accessible surface: 418.509	Positive charged surface: 254.929	Negative charged surface: 158.451	Volume: 206.25
Hydrophobic surface: 183.437	Hydrophilic surface: 235.072

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

MMs03376217
PUBCHEM-ZINC05762856