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MMsINC code: MMs03175413

Type: Ionized
Formula: C₁₁H₁₁N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncc([N+](=O)[O-])cc2nc1

InChI:

InChI=1/C11H11N4O6/c16-3-7-8(17)9(18)11(21-7)14-4-13-6-1-5(15(19)20)2-12-10(6)14/h1-2,4,7-9,11,16-17H,3H2/q-1/t7-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1764 kcal/mol

Physical Properties
Molecular Weight: 295.231 g/mol	logS: -2.10385	SlogP: -0.5153	Reactive groups: 0

Topological Properties
Globularity: 0.0942517	Sterimol/B1: 2.6568	Sterimol/B2: 3.64878	Sterimol/B3: 3.96467
Sterimol/B4: 5.19991	Sterimol/L: 14.569

Surface and Volume Properties
Accessible surface: 452.983	Positive charged surface: 252.261	Negative charged surface: 200.722	Volume: 234.625
Hydrophobic surface: 225.589	Hydrophilic surface: 227.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03175412
PUBCHEM-ZINC04823310