MMsINC Database Search


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MMsINC code: MMs02336942

Type: Ionized
Formula: C₉H₁₁N₂O₅-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=NC=CC1=O

InChI:

InChI=1/C9H11N2O5/c12-3-5-7(14)8(15)9(16-5)11-4-10-2-1-6(11)13/h1-2,4-5,7-9,12,14H,3H2/q-1/t5-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.208 kcal/mol

Physical Properties
Molecular Weight: 227.196 g/mol	logS: -0.093	SlogP: -1.7522	Reactive groups: 0

Topological Properties
Globularity: 0.15592	Sterimol/B1: 3.14663	Sterimol/B2: 3.89886	Sterimol/B3: 4.24108
Sterimol/B4: 4.75449	Sterimol/L: 12.036

Surface and Volume Properties
Accessible surface: 397.758	Positive charged surface: 249.145	Negative charged surface: 148.612	Volume: 188.625
Hydrophobic surface: 205.903	Hydrophilic surface: 191.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02336941
NCID-ZINC01709545