MMsINC Database Search


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MMsINC code: MMs02457210

Type: Ionized
Formula: C₁₅H₁₂N₃O₅-

SMILES:

Oc1cc(C(=O)[O-])c(N=Nc2cc(C)c(cc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C15H13N3O5/c1-8-5-13(14(18(22)23)6-9(8)2)17-16-12-4-3-10(19)7-11(12)15(20)21/h3-7,19H,1-2H3,(H,20,21)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0208 kcal/mol

Physical Properties
Molecular Weight: 314.277 g/mol	logS: -4.88365	SlogP: 2.69614	Reactive groups: 0

Topological Properties
Globularity: 0.012448	Sterimol/B1: 2.44583	Sterimol/B2: 2.72654	Sterimol/B3: 2.84847
Sterimol/B4: 7.97594	Sterimol/L: 15.6082

Surface and Volume Properties
Accessible surface: 517.792	Positive charged surface: 228.352	Negative charged surface: 289.44	Volume: 271.5
Hydrophobic surface: 325.696	Hydrophilic surface: 192.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02457209
NCID-ZINC05385223