MMsINC Database Search


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MMsINC code: MMs00784761

Type: Neutral
Formula: C₁₄H₁₅N₃O₇

SMILES:

O(C)c1cc(C2NC(=O)NC(C)=C2C(OC)=O)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H15N3O7/c1-6-10(13(19)24-3)11(16-14(20)15-6)8-4-7(23-2)5-9(12(8)18)17(21)22/h4-5,11,18H,1-3H3,(H2,15,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2245 kcal/mol

Physical Properties
Molecular Weight: 337.288 g/mol	logS: -2.99622	SlogP: 1.2054	Reactive groups: 0

Topological Properties
Globularity: 0.181398	Sterimol/B1: 3.22511	Sterimol/B2: 4.76884	Sterimol/B3: 5.01731
Sterimol/B4: 5.79371	Sterimol/L: 13.2792

Surface and Volume Properties
Accessible surface: 513.926	Positive charged surface: 331.9	Negative charged surface: 182.026	Volume: 279.75
Hydrophobic surface: 298.682	Hydrophilic surface: 215.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.