MMsINC Database Search


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MMsINC code: MMs02141603

Type: Ionized
Formula: C₁₂H₁₀N₃O₅-

SMILES:

o1nc(nc1CCCC(=O)[O-])-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9652 kcal/mol

Physical Properties
Molecular Weight: 276.228 g/mol	logS: -4.34897	SlogP: 0.71737	Reactive groups: 0

Topological Properties
Globularity: 0.03938	Sterimol/B1: 2.56082	Sterimol/B2: 3.1107	Sterimol/B3: 4.15469
Sterimol/B4: 6.15819	Sterimol/L: 17.372

Surface and Volume Properties
Accessible surface: 492.401	Positive charged surface: 224.539	Negative charged surface: 267.863	Volume: 231.75
Hydrophobic surface: 261.221	Hydrophilic surface: 231.18

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

search links for this molecule:

Parent related molecule:

MMs02141602
MAYBRIDGE-ZINC00150537