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MMsINC code: MMs00477857

Type: Ionized
Formula: C₁₂H₁₀N₃O₇-

SMILES:

O=C(N1CCCC1C(=O)[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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3252 kcal/mol

Physical Properties
Molecular Weight: 308.226 g/mol	logS: -3.81415	SlogP: -0.1425	Reactive groups: 0

Topological Properties
Globularity: 0.14542	Sterimol/B1: 3.50367	Sterimol/B2: 4.12665	Sterimol/B3: 4.24132
Sterimol/B4: 6.77076	Sterimol/L: 13.3081

Surface and Volume Properties
Accessible surface: 479.011	Positive charged surface: 186.775	Negative charged surface: 292.235	Volume: 243.5
Hydrophobic surface: 210.741	Hydrophilic surface: 268.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00477856
AURORAFEINCHEMIE-ZINC06665469