MMsINC Database Search


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MMsINC code: MMs02441714

Type: Ionized
Formula: C₉H₁₁N₂O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C(=O)C=CNC1=O

InChI:

InChI=1/C9H11N2O6/c12-3-4-6(14)7(15)8(17-4)11-5(13)1-2-10-9(11)16/h1-2,4,6-8,12,14H,3H2,(H,10,16)/q-1/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9149 kcal/mol

Physical Properties
Molecular Weight: 243.195 g/mol	logS: 0.05683	SlogP: -2.0709	Reactive groups: 0

Topological Properties
Globularity: 0.163129	Sterimol/B1: 2.53868	Sterimol/B2: 2.90853	Sterimol/B3: 4.40881
Sterimol/B4: 5.82593	Sterimol/L: 12.1582

Surface and Volume Properties
Accessible surface: 400.818	Positive charged surface: 227.258	Negative charged surface: 173.56	Volume: 197.125
Hydrophobic surface: 188.874	Hydrophilic surface: 211.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02441713
NCID-ZINC05105403