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MMsINC code: MMs02514721

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(CN=[N+]=[N-])C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H15N5O5/c1-5-3-16(11(20)14-9(5)19)10-8(18)6(2-13-15-12)7(4-17)21-10/h3,6-8,10,17-18H,2,4H2,1H3,(H,14,19,20)/t6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.617 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.33359	SlogP: -0.5534	Reactive groups: 1

Topological Properties
Globularity: 0.0828404	Sterimol/B1: 2.34659	Sterimol/B2: 3.06074	Sterimol/B3: 3.57134
Sterimol/B4: 7.13964	Sterimol/L: 13.9369

Surface and Volume Properties
Accessible surface: 470.761	Positive charged surface: 276.959	Negative charged surface: 193.802	Volume: 244.625
Hydrophobic surface: 188.07	Hydrophilic surface: 282.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.