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MMsINC code: MMs02514724

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)=94.6608 kcal/mol

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

Topological Properties
Globularity: 0.186993	Sterimol/B1: 2.06826	Sterimol/B2: 2.58949	Sterimol/B3: 5.03695
Sterimol/B4: 6.4163	Sterimol/L: 14.0418

Surface and Volume Properties
Accessible surface: 472.279	Positive charged surface: 270.608	Negative charged surface: 201.67	Volume: 242.125
Hydrophobic surface: 179.229	Hydrophilic surface: 293.05

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.