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MMsINC code: MMs01711060

Type: Neutral
Formula: C₁₁H₁₁N₃O₅

SMILES:

OC(=O)CC\C(=N\NC(=O)c1cccnc1)\C(O)=O

InChI:

InChI=1/C11H11N3O5/c15-9(16)4-3-8(11(18)19)13-14-10(17)7-2-1-5-12-6-7/h1-2,5-6H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4156 kcal/mol

Physical Properties
Molecular Weight: 265.225 g/mol	logS: -0.56643	SlogP: 0.1168	Reactive groups: 0

Topological Properties
Globularity: 0.0232902	Sterimol/B1: 2.65018	Sterimol/B2: 3.09594	Sterimol/B3: 3.30806
Sterimol/B4: 5.15846	Sterimol/L: 16.5257

Surface and Volume Properties
Accessible surface: 473.053	Positive charged surface: 290.479	Negative charged surface: 182.574	Volume: 225
Hydrophobic surface: 222.233	Hydrophilic surface: 250.82

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

MMs01711061
ENAMINE-ZINC06883709