MMsINC Database Search


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MMsINC code: MMs02438421

Type: Ionized
Formula: C₉H₁₂N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=CC(=[N+]([O-])C1=O)N

InChI:

InChI=1/C9H12N3O6/c10-5-1-2-11(9(16)12(5)17)8-7(15)6(14)4(3-13)18-8/h1-2,4,6-8,13-14H,3,10H2/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)=87.9973 kcal/mol

Physical Properties
Molecular Weight: 258.21 g/mol	logS: -0.47722	SlogP: -2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.134199	Sterimol/B1: 2.483	Sterimol/B2: 3.72997	Sterimol/B3: 3.79403
Sterimol/B4: 5.48085	Sterimol/L: 12.5342

Surface and Volume Properties
Accessible surface: 423.342	Positive charged surface: 248.818	Negative charged surface: 174.524	Volume: 208.875
Hydrophobic surface: 168.555	Hydrophilic surface: 254.787

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:

MMs02438420
NCID-ZINC05084639