MMsINC Database Search


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MMsINC code: MMs02626862

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8671 kcal/mol

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

Topological Properties
Globularity: 0.0778383	Sterimol/B1: 2.27729	Sterimol/B2: 2.41487	Sterimol/B3: 4.03936
Sterimol/B4: 5.29665	Sterimol/L: 13.6196

Surface and Volume Properties
Accessible surface: 455.22	Positive charged surface: 340.72	Negative charged surface: 114.5	Volume: 220.125
Hydrophobic surface: 163.697	Hydrophilic surface: 291.523

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.