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MMsINC code: MMs02449639

Type: Neutral
Formula: C₁₁H₁₂N₆O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C3N(N=CN3)C(=O)c2nc1

InChI:

InChI=1/C11H12N6O5/c18-1-4-6(19)7(20)10(22-4)16-3-13-5-8(16)15-11-12-2-14-17(11)9(5)21/h2-4,6-7,10,18-20H,1H2,(H,12,14,15)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.905 kcal/mol

Physical Properties
Molecular Weight: 308.254 g/mol	logS: -1.0928	SlogP: -2.4201	Reactive groups: 0

Topological Properties
Globularity: 0.0463404	Sterimol/B1: 3.21932	Sterimol/B2: 3.39462	Sterimol/B3: 4.1204
Sterimol/B4: 5.20991	Sterimol/L: 15.076

Surface and Volume Properties
Accessible surface: 476.514	Positive charged surface: 328.19	Negative charged surface: 148.324	Volume: 243.5
Hydrophobic surface: 154.831	Hydrophilic surface: 321.683

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02449640
NCID-ZINC05217142