MMsINC Database Search


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MMsINC code: MMs00477855

Type: Ionized
Formula: C₁₃H₁₄N₃O₇-

SMILES:

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

InChI:

InChI=1/C13H15N3O7/c1-2-3-4-11(13(18)19)14-12(17)8-5-9(15(20)21)7-10(6-8)16(22)23/h5-7,11H,2-4H2,1H3,(H,14,17)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2031 kcal/mol

Physical Properties
Molecular Weight: 324.269 g/mol	logS: -4.92718	SlogP: 0.5415	Reactive groups: 0

Topological Properties
Globularity: 0.176535	Sterimol/B1: 1.97347	Sterimol/B2: 4.47075	Sterimol/B3: 5.01204
Sterimol/B4: 7.96844	Sterimol/L: 14.5871

Surface and Volume Properties
Accessible surface: 543.344	Positive charged surface: 234.507	Negative charged surface: 308.837	Volume: 272.625
Hydrophobic surface: 243.833	Hydrophilic surface: 299.511

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:

MMs00477854
AURORAFEINCHEMIE-ZINC06665467