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MMsINC code: MMs03779815

Type: Neutral
Formula: C₁₃H₁₅N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(\C=C\C=O)C1=O

InChI:

InChI=1/C13H15N5O5/c1-8-6-18(13(22)17(12(8)21)3-2-4-19)11-5-9(15-16-14)10(7-20)23-11/h2-4,6,9-11,20H,5,7H2,1H3/b3-2+/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7435 kcal/mol

Physical Properties
Molecular Weight: 321.293 g/mol	logS: -0.8607	SlogP: 0.6532	Reactive groups: 1

Topological Properties
Globularity: 0.200135	Sterimol/B1: 2.44321	Sterimol/B2: 4.3796	Sterimol/B3: 5.97567
Sterimol/B4: 9.2224	Sterimol/L: 12.462

Surface and Volume Properties
Accessible surface: 536.553	Positive charged surface: 300.653	Negative charged surface: 235.899	Volume: 272.875
Hydrophobic surface: 276.345	Hydrophilic surface: 260.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.