MMsINC Database Search


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MMsINC code: MMs03641875

Type: Neutral
Formula: C₁₆H₁₉N₃O₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C1NC(=O)NC(=C)C1C(OC(C)C)=O

InChI:

InChI=1/C16H19N3O7/c1-7(2)26-15(21)12-8(3)17-16(22)18-13(12)9-5-10(19(23)24)14(20)11(6-9)25-4/h5-7,12-13,20H,3H2,1-2,4H3,(H2,17,18,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8826 kcal/mol

Physical Properties
Molecular Weight: 365.342 g/mol	logS: -3.38058	SlogP: 1.8399	Reactive groups: 1

Topological Properties
Globularity: 0.395281	Sterimol/B1: 2.48097	Sterimol/B2: 3.93189	Sterimol/B3: 5.7375
Sterimol/B4: 8.28059	Sterimol/L: 13.1931

Surface and Volume Properties
Accessible surface: 559.463	Positive charged surface: 324.261	Negative charged surface: 235.202	Volume: 317.125
Hydrophobic surface: 260.124	Hydrophilic surface: 299.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.