MMsINC Database Search


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MMsINC code: MMs00084629

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C15H17N3O6/c1-4-24-14(19)12-8(2)16-15(20)17-13(12)9-5-6-11(23-3)10(7-9)18(21)22/h5-7,13H,4H2,1-3H3,(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8985 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -3.68538	SlogP: 1.8899	Reactive groups: 0

Topological Properties
Globularity: 0.193062	Sterimol/B1: 2.42871	Sterimol/B2: 3.72424	Sterimol/B3: 4.03493
Sterimol/B4: 9.27178	Sterimol/L: 13.369

Surface and Volume Properties
Accessible surface: 525.563	Positive charged surface: 334.253	Negative charged surface: 191.31	Volume: 290.875
Hydrophobic surface: 324.899	Hydrophilic surface: 200.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.