MMsINC Database Search


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MMsINC code: MMs00260335

Type: Ionized
Formula: C₁₁H₁₁N₂O₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])Cc1cccnc1

InChI:

InChI=1/C11H12N2O3/c14-10-4-9(11(15)16)7-13(10)6-8-2-1-3-12-5-8/h1-3,5,9H,4,6-7H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2222 kcal/mol

Physical Properties
Molecular Weight: 219.22 g/mol	logS: -0.21041	SlogP: -0.5536	Reactive groups: 0

Topological Properties
Globularity: 0.189855	Sterimol/B1: 2.54033	Sterimol/B2: 3.7047	Sterimol/B3: 4.78712
Sterimol/B4: 5.22336	Sterimol/L: 12.9264

Surface and Volume Properties
Accessible surface: 412.983	Positive charged surface: 261.135	Negative charged surface: 151.848	Volume: 200.5
Hydrophobic surface: 261.938	Hydrophilic surface: 151.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00260334
ASINEX-ZINC01985769