MMsINC Database Search


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MMsINC code: MMs03809891

Type: Neutral
Formula: C₉H₁₀FN₅O₃

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(OC1)CO

InChI:

InChI=1/C9H10FN5O3/c10-9-13-7(11)6-8(14-9)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9426 kcal/mol

Physical Properties
Molecular Weight: 255.209 g/mol	logS: -2.28785	SlogP: -0.4931	Reactive groups: 1

Topological Properties
Globularity: 0.0425466	Sterimol/B1: 2.30693	Sterimol/B2: 2.64115	Sterimol/B3: 3.44772
Sterimol/B4: 5.98833	Sterimol/L: 13.6896

Surface and Volume Properties
Accessible surface: 433.978	Positive charged surface: 315.449	Negative charged surface: 118.529	Volume: 203
Hydrophobic surface: 217.912	Hydrophilic surface: 216.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.