MMsINC Database Search


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MMsINC code: MMs02376906

Type: Neutral
Formula: C₇H₇FN₄O

SMILES:

Fc1ncnc2n(cnc12)COC

InChI:

InChI=1/C7H7FN4O/c1-13-4-12-3-11-5-6(8)9-2-10-7(5)12/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0791 kcal/mol

Physical Properties
Molecular Weight: 182.158 g/mol	logS: -1.82033	SlogP: 0.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0209487	Sterimol/B1: 2.3726	Sterimol/B2: 2.38157	Sterimol/B3: 3.92622
Sterimol/B4: 4.03739	Sterimol/L: 11.8078

Surface and Volume Properties
Accessible surface: 355.883	Positive charged surface: 270.526	Negative charged surface: 85.357	Volume: 155.625
Hydrophobic surface: 239.585	Hydrophilic surface: 116.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.