MMsINC Database Search


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MMsINC code: MMs01725037

Type: Ionized
Formula: C₁₂H₉N₂O₅-

SMILES:

O1c2c(OC1)cc1N(N=C(C(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4007 kcal/mol

Physical Properties
Molecular Weight: 261.213 g/mol	logS: -2.60574	SlogP: -0.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0617453	Sterimol/B1: 2.17428	Sterimol/B2: 2.53117	Sterimol/B3: 3.62246
Sterimol/B4: 7.76129	Sterimol/L: 12.9115

Surface and Volume Properties
Accessible surface: 437.876	Positive charged surface: 251.715	Negative charged surface: 186.161	Volume: 216.5
Hydrophobic surface: 209.992	Hydrophilic surface: 227.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01725036
FDA-ZINC00032350