MMsINC Database Search


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MMsINC code: MMs03725527

Type: Ionized
Formula: C₁₂H₁₀N₃O₅-

SMILES:

O=C1c2cc([N+](=O)[O-])c(nc2N(C=C1C(=O)[O-])CC)C

InChI:

InChI=1/C12H11N3O5/c1-3-14-5-8(12(17)18)10(16)7-4-9(15(19)20)6(2)13-11(7)14/h4-5H,3H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.723 kcal/mol

Physical Properties
Molecular Weight: 276.228 g/mol	logS: -2.78844	SlogP: -0.04538	Reactive groups: 1

Topological Properties
Globularity: 0.0610832	Sterimol/B1: 2.13973	Sterimol/B2: 2.56374	Sterimol/B3: 3.47675
Sterimol/B4: 7.91722	Sterimol/L: 12.7974

Surface and Volume Properties
Accessible surface: 456.622	Positive charged surface: 214.554	Negative charged surface: 242.067	Volume: 229.875
Hydrophobic surface: 213.684	Hydrophilic surface: 242.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03725526
PUBCHEM-ZINC06425981