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MMsINC code: MMs02484323

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

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

InChI:

InChI=1/C11H13N5O5/c1-6(17)20-5-8-7(14-15-12)4-10(21-8)16-3-2-9(18)13-11(16)19/h2-3,7-8,10H,4-5H2,1H3,(H,13,18,19)/t7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2409 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -1.26269	SlogP: 0.4089	Reactive groups: 1

Topological Properties
Globularity: 0.0938296	Sterimol/B1: 2.75278	Sterimol/B2: 3.56711	Sterimol/B3: 3.6706
Sterimol/B4: 8.45	Sterimol/L: 14.0296

Surface and Volume Properties
Accessible surface: 498.68	Positive charged surface: 266.07	Negative charged surface: 232.61	Volume: 242.625
Hydrophobic surface: 241.628	Hydrophilic surface: 257.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.