MMsINC Database Search


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MMsINC code: MMs03814921

Type: Neutral
Formula: C₈H₁₀FN₅O₂

SMILES:

Fc1nc(N)c2ncn(c2n1)CC(O)CO

InChI:

InChI=1/C8H10FN5O2/c9-8-12-6(10)5-7(13-8)14(3-11-5)1-4(16)2-15/h3-4,15-16H,1-2H2,(H2,10,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.626 kcal/mol

Physical Properties
Molecular Weight: 227.199 g/mol	logS: -1.88973	SlogP: -0.8328	Reactive groups: 1

Topological Properties
Globularity: 0.056943	Sterimol/B1: 2.41333	Sterimol/B2: 2.83415	Sterimol/B3: 3.23863
Sterimol/B4: 6.92429	Sterimol/L: 13.3043

Surface and Volume Properties
Accessible surface: 403.813	Positive charged surface: 285.261	Negative charged surface: 118.552	Volume: 185
Hydrophobic surface: 179.009	Hydrophilic surface: 224.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.