MMsINC Database Search


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MMsINC code: MMs00785375

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

O(C(=O)CNC(=O)/C(/NC(=O)C)=C/c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C15H17N3O6/c1-3-24-14(20)9-16-15(21)13(17-10(2)19)8-11-4-6-12(7-5-11)18(22)23/h4-8H,3,9H2,1-2H3,(H,16,21)(H,17,19)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.83 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -3.80792	SlogP: 0.7511	Reactive groups: 1

Topological Properties
Globularity: 0.0424927	Sterimol/B1: 2.86345	Sterimol/B2: 3.31715	Sterimol/B3: 3.41688
Sterimol/B4: 9.52039	Sterimol/L: 16.8858

Surface and Volume Properties
Accessible surface: 601.194	Positive charged surface: 349.319	Negative charged surface: 251.874	Volume: 297
Hydrophobic surface: 388.859	Hydrophilic surface: 212.335

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

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.