MMsINC Database Search


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MMsINC code: MMs02365265

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1NC(=O)NC(=C1)CNc1ccccc1C(O)=O

InChI:

InChI=1/C12H11N3O4/c16-10-5-7(14-12(19)15-10)6-13-9-4-2-1-3-8(9)11(17)18/h1-5,13H,6H2,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9695 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.27205	SlogP: 0.52	Reactive groups: 0

Topological Properties
Globularity: 0.0717712	Sterimol/B1: 3.52775	Sterimol/B2: 3.68328	Sterimol/B3: 3.76405
Sterimol/B4: 6.14496	Sterimol/L: 13.7348

Surface and Volume Properties
Accessible surface: 464.699	Positive charged surface: 260.455	Negative charged surface: 204.245	Volume: 224.25
Hydrophobic surface: 211.693	Hydrophilic surface: 253.006

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02365266
NCID-ZINC01757139