MMsINC Database Search


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MMsINC code: MMs02815975

Type: Neutral
Formula: C₅H₃FN₄O

SMILES:

FC1=NC(=O)c2[nH]cnc2N1

InChI:

InChI=1/C5H3FN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4892 kcal/mol

Physical Properties
Molecular Weight: 154.104 g/mol	logS: -1.6395	SlogP: 0.3009	Reactive groups: 0

Topological Properties
Globularity: 2.14111e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09782	Sterimol/B3: 2.5973
Sterimol/B4: 5.20713	Sterimol/L: 9.74219

Surface and Volume Properties
Accessible surface: 284.412	Positive charged surface: 164.263	Negative charged surface: 120.149	Volume: 116.25
Hydrophobic surface: 60.536	Hydrophilic surface: 223.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.