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MMsINC code: MMs03759508

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COC)C(=O)NC1=O

InChI:

InChI=1/C11H15N5O5/c1-20-5-6-3-16(11(19)13-10(6)18)9-2-7(14-15-12)8(4-17)21-9/h3,7-9,17H,2,4-5H2,1H3,(H,13,18,19)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.933 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.79685	SlogP: -0.1453	Reactive groups: 1

Topological Properties
Globularity: 0.142465	Sterimol/B1: 2.82289	Sterimol/B2: 3.59456	Sterimol/B3: 5.80311
Sterimol/B4: 5.91943	Sterimol/L: 13.9775

Surface and Volume Properties
Accessible surface: 513.042	Positive charged surface: 339.276	Negative charged surface: 173.767	Volume: 251.875
Hydrophobic surface: 258.01	Hydrophilic surface: 255.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.