MMsINC Database Search


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MMsINC code: MMs00087997

Type: Neutral
Formula: C₁₄H₁₅N₃O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C14H15N3O6/c1-3-23-13(19)11-7(2)15-14(20)16-12(11)9-6-8(17(21)22)4-5-10(9)18/h4-6,12,18H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4373 kcal/mol

Physical Properties
Molecular Weight: 321.289 g/mol	logS: -3.27305	SlogP: 1.5869	Reactive groups: 0

Topological Properties
Globularity: 0.335311	Sterimol/B1: 2.34007	Sterimol/B2: 3.31661	Sterimol/B3: 5.78466
Sterimol/B4: 9.13501	Sterimol/L: 11.3602

Surface and Volume Properties
Accessible surface: 511.492	Positive charged surface: 276.134	Negative charged surface: 235.359	Volume: 271.625
Hydrophobic surface: 255.169	Hydrophilic surface: 256.323

Pharmacophoric Properties
Hydrogen bond donors: 3	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.