MMsINC Database Search


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MMsINC code: MMs02360071

Type: Neutral
Formula: C₆H₈FN₃O₂

SMILES:

Fc1[nH]c(cn1)CC(N)C(O)=O

InChI:

InChI=1/C6H8FN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8706 kcal/mol

Physical Properties
Molecular Weight: 173.147 g/mol	logS: -0.76097	SlogP: -0.49683	Reactive groups: 0

Topological Properties
Globularity: 0.094783	Sterimol/B1: 2.41932	Sterimol/B2: 2.61482	Sterimol/B3: 3.28088
Sterimol/B4: 4.97064	Sterimol/L: 11.4581

Surface and Volume Properties
Accessible surface: 335.078	Positive charged surface: 207.287	Negative charged surface: 127.791	Volume: 142.125
Hydrophobic surface: 128.551	Hydrophilic surface: 206.527

Pharmacophoric Properties
Hydrogen bond donors: 5	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.