MMsINC Database Search


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MMsINC code: MMs02456421

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9771 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.48891	SlogP: -0.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0846067	Sterimol/B1: 2.44598	Sterimol/B2: 2.46165	Sterimol/B3: 4.73525
Sterimol/B4: 5.363	Sterimol/L: 13.7657

Surface and Volume Properties
Accessible surface: 455.551	Positive charged surface: 342.582	Negative charged surface: 112.969	Volume: 219.875
Hydrophobic surface: 165.363	Hydrophilic surface: 290.188

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: no related molecules available.