MMsINC Database Search


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MMsINC code: MMs02425551

Type: Neutral
Formula: C₁₁H₁₃FN₄O₄

SMILES:

Fc1nc(c2ncn(c2n1)C1OC(CO)C(O)C1O)C

InChI:

InChI=1/C11H13FN4O4/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(19)7(18)5(2-17)20-10/h3,5,7-8,10,17-19H,2H2,1H3/t5-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0916 kcal/mol

Physical Properties
Molecular Weight: 284.247 g/mol	logS: -2.14065	SlogP: -1.01918	Reactive groups: 1

Topological Properties
Globularity: 0.0927664	Sterimol/B1: 2.37047	Sterimol/B2: 3.48168	Sterimol/B3: 3.70744
Sterimol/B4: 5.77521	Sterimol/L: 13.9606

Surface and Volume Properties
Accessible surface: 472.812	Positive charged surface: 330.483	Negative charged surface: 142.329	Volume: 235
Hydrophobic surface: 276.157	Hydrophilic surface: 196.655

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

MMs02425552
NCID-ZINC04994299