MMsINC Database Search


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MMsINC code: MMs02446327

Type: Neutral
Formula: C₉H₁₂FN₃O₅

SMILES:

Fc1n(cnc1C(=O)N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H12FN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1H2,(H2,11,17)/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7535 kcal/mol

Physical Properties
Molecular Weight: 261.209 g/mol	logS: -0.45898	SlogP: -2.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0740303	Sterimol/B1: 2.86212	Sterimol/B2: 3.16678	Sterimol/B3: 3.53703
Sterimol/B4: 5.90472	Sterimol/L: 13.7602

Surface and Volume Properties
Accessible surface: 439.641	Positive charged surface: 298.141	Negative charged surface: 141.5	Volume: 209.625
Hydrophobic surface: 174.142	Hydrophilic surface: 265.499

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02446328
NCID-ZINC05181002