MMsINC Database Search


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MMsINC code: MMs02317841

Type: Neutral
Formula: C₁₂H₁₈N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N(CC(O)CCCC)C(=O)N

InChI:

InChI=1/C12H18N4O5/c1-2-3-4-9(17)8-15(12(13)18)14-7-10-5-6-11(21-10)16(19)20/h5-7,9,17H,2-4,8H2,1H3,(H2,13,18)/b14-7+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9808 kcal/mol

Physical Properties
Molecular Weight: 298.299 g/mol	logS: -3.82141	SlogP: 1.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0633899	Sterimol/B1: 2.57902	Sterimol/B2: 3.07183	Sterimol/B3: 4.07292
Sterimol/B4: 8.12373	Sterimol/L: 16.3156

Surface and Volume Properties
Accessible surface: 557.426	Positive charged surface: 335.902	Negative charged surface: 221.524	Volume: 268.5
Hydrophobic surface: 277.2	Hydrophilic surface: 280.226

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: no related molecules available.