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MMsINC code: MMs03782108

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C11H15N5O5/c12-15-14-7-3-9(21-8(7)5-18)16-4-6(1-2-17)10(19)13-11(16)20/h4,7-9,17-18H,1-3,5H2,(H,13,19,20)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8389 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.33359	SlogP: -0.4093	Reactive groups: 1

Topological Properties
Globularity: 0.121034	Sterimol/B1: 2.78705	Sterimol/B2: 4.99157	Sterimol/B3: 5.07334
Sterimol/B4: 5.35904	Sterimol/L: 14.4396

Surface and Volume Properties
Accessible surface: 504.069	Positive charged surface: 314.049	Negative charged surface: 190.02	Volume: 248.25
Hydrophobic surface: 211.2	Hydrophilic surface: 292.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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.