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MMsINC code: MMs00477867

Type: Ionized
Formula: C₁₂H₁₂N₃O₇-

SMILES:

O=C(NC(CCC)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C12H13N3O7/c1-2-3-10(12(17)18)13-11(16)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,2-3H2,1H3,(H,13,16)(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)=67.4488 kcal/mol

Physical Properties
Molecular Weight: 310.242 g/mol	logS: -4.41196	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.159273	Sterimol/B1: 2.38166	Sterimol/B2: 4.78445	Sterimol/B3: 5.5159
Sterimol/B4: 7.21456	Sterimol/L: 14.4416

Surface and Volume Properties
Accessible surface: 514.159	Positive charged surface: 206.446	Negative charged surface: 307.713	Volume: 254.125
Hydrophobic surface: 212.968	Hydrophilic surface: 301.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00477866
AURORAFEINCHEMIE-ZINC06665479