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MMsINC code: MMs03089731

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.288 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.16921	SlogP: -1.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0415654	Sterimol/B1: 2.69402	Sterimol/B2: 3.39458	Sterimol/B3: 4.50934
Sterimol/B4: 4.71756	Sterimol/L: 15.0355

Surface and Volume Properties
Accessible surface: 510.621	Positive charged surface: 438.637	Negative charged surface: 71.9841	Volume: 262.5
Hydrophobic surface: 298.247	Hydrophilic surface: 212.374

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

MMs03089732
PUBCHEM-ZINC04096103