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MMsINC code: MMs03290252

Type: Neutral
Formula: C₁₁H₁₃N₄O₅-

SMILES:

O1C(C(O)C)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C11H13N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-17H,1H3,(H,12,13,19)/q-1/t4-,6-,7+,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.314 kcal/mol

Physical Properties
Molecular Weight: 281.248 g/mol	logS: -1.01346	SlogP: -0.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0985658	Sterimol/B1: 3.08865	Sterimol/B2: 3.15014	Sterimol/B3: 4.09595
Sterimol/B4: 5.72209	Sterimol/L: 13.3314

Surface and Volume Properties
Accessible surface: 438.901	Positive charged surface: 271.975	Negative charged surface: 166.925	Volume: 234.375
Hydrophobic surface: 205.167	Hydrophilic surface: 233.734

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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.