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MMsINC code: MMs02683345

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

O1C(C(OC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O5/c1-20-11(19)7-5(17)6(18)10(21-7)16-3-15-4-8(12)13-2-14-9(4)16/h2-3,5-7,10,17-18H,1H3,(H2,12,13,14)/t5-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1339 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -1.57339	SlogP: -1.7038	Reactive groups: 0

Topological Properties
Globularity: 0.100371	Sterimol/B1: 2.33793	Sterimol/B2: 3.19389	Sterimol/B3: 4.12823
Sterimol/B4: 5.87084	Sterimol/L: 15.7829

Surface and Volume Properties
Accessible surface: 493.244	Positive charged surface: 388.093	Negative charged surface: 105.151	Volume: 245.25
Hydrophobic surface: 212.642	Hydrophilic surface: 280.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02683346
PUBCHEM-ZINC00435654