MMsINC Database Search


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MMsINC code: MMs01839876

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

O=C1NC(C(C(OCCOC)=O)C(N1)=C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H17N3O6/c1-9-12(14(19)24-8-7-23-2)13(17-15(20)16-9)10-5-3-4-6-11(10)18(21)22/h3-6,12-13H,1,7-8H2,2H3,(H2,16,17,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5708 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -3.18037	SlogP: 1.3637	Reactive groups: 1

Topological Properties
Globularity: 0.139472	Sterimol/B1: 2.68337	Sterimol/B2: 4.49877	Sterimol/B3: 5.41529
Sterimol/B4: 5.90631	Sterimol/L: 15.828

Surface and Volume Properties
Accessible surface: 558.292	Positive charged surface: 347.025	Negative charged surface: 211.268	Volume: 293.375
Hydrophobic surface: 356.191	Hydrophilic surface: 202.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.