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MMsINC code: MMs00477858

Type: Neutral
Formula: C₁₂H₁₁N₃O₇

SMILES:

OC(=O)C1N(CCC1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C12H11N3O7/c16-11(13-3-1-2-10(13)12(17)18)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,1-3H2,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.295 kcal/mol

Physical Properties
Molecular Weight: 309.234 g/mol	logS: -3.5537	SlogP: 1.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0868062	Sterimol/B1: 3.19036	Sterimol/B2: 4.14923	Sterimol/B3: 4.41837
Sterimol/B4: 5.53267	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 480.019	Positive charged surface: 214.609	Negative charged surface: 265.41	Volume: 240.75
Hydrophobic surface: 208.533	Hydrophilic surface: 271.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00477859
AURORAFEINCHEMIE-ZINC06665471