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MMsINC code: MMs02382868

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NO)c2nc1

InChI:

InChI=1/C10H13N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.814 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.76607	SlogP: -1.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0698709	Sterimol/B1: 2.4471	Sterimol/B2: 2.6908	Sterimol/B3: 4.03974
Sterimol/B4: 5.94198	Sterimol/L: 13.8945

Surface and Volume Properties
Accessible surface: 461.889	Positive charged surface: 347.009	Negative charged surface: 114.88	Volume: 228.375
Hydrophobic surface: 148.341	Hydrophilic surface: 313.548

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.