MMsINC Database Search


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MMsINC code: MMs03809915

Type: Neutral
Formula: C₉H₁₀FN₅O₃

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(CO)C1O

InChI:

InChI=1/C9H10FN5O3/c10-9-13-6(11)4-7(14-9)15(2-12-4)8-5(17)3(1-16)18-8/h2-3,5,8,16-17H,1H2,(H2,11,13,14)/t3-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8852 kcal/mol

Physical Properties
Molecular Weight: 255.209 g/mol	logS: -2.06194	SlogP: -1.1063	Reactive groups: 1

Topological Properties
Globularity: 0.0504389	Sterimol/B1: 2.2375	Sterimol/B2: 2.7016	Sterimol/B3: 3.2459
Sterimol/B4: 6.29703	Sterimol/L: 13.9869

Surface and Volume Properties
Accessible surface: 436.498	Positive charged surface: 254.989	Negative charged surface: 135.803	Volume: 203.375
Hydrophobic surface: 174.179	Hydrophilic surface: 262.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.