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MMsINC code: MMs00477458

Type: Ionized
Formula: C₁₃H₁₂N₃O₅-

SMILES:

O=C1NC(C(C(=O)[O-])=C(N1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H13N3O5/c1-2-9-10(12(17)18)11(15-13(19)14-9)7-3-5-8(6-4-7)16(20)21/h3-6,11H,2H2,1H3,(H,17,18)(H2,14,15,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.763575 kcal/mol

Physical Properties
Molecular Weight: 290.255 g/mol	logS: -3.35768	SlogP: 0.4582	Reactive groups: 0

Topological Properties
Globularity: 0.190193	Sterimol/B1: 2.27543	Sterimol/B2: 3.07309	Sterimol/B3: 5.59591
Sterimol/B4: 6.70634	Sterimol/L: 13.6961

Surface and Volume Properties
Accessible surface: 476.309	Positive charged surface: 223.537	Negative charged surface: 252.772	Volume: 246.625
Hydrophobic surface: 218.266	Hydrophilic surface: 258.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00477457
AURORAFEINCHEMIE-ZINC06664578