MMsINC Database Search


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MMsINC code: MMs02442378

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O

InChI:

InChI=1/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4156 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.48891	SlogP: -0.9073	Reactive groups: 1

Topological Properties
Globularity: 0.0751763	Sterimol/B1: 2.47747	Sterimol/B2: 2.53909	Sterimol/B3: 4.1405
Sterimol/B4: 5.59846	Sterimol/L: 13.7803

Surface and Volume Properties
Accessible surface: 448.223	Positive charged surface: 329.055	Negative charged surface: 119.168	Volume: 221.125
Hydrophobic surface: 166.346	Hydrophilic surface: 281.877

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02442379
NCID-ZINC05106300