MMsINC Database Search


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MMsINC code: MMs00025534

Type: Neutral
Formula: C₇H₈FN₃O

SMILES:

Fc1cc(NC(=O)NN)ccc1

InChI:

InChI=1/C7H8FN3O/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.51 kcal/mol

Physical Properties
Molecular Weight: 169.159 g/mol	logS: -1.80909	SlogP: 0.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0283751	Sterimol/B1: 2.18685	Sterimol/B2: 2.47013	Sterimol/B3: 2.94342
Sterimol/B4: 4.99885	Sterimol/L: 11.6821

Surface and Volume Properties
Accessible surface: 347.372	Positive charged surface: 195.37	Negative charged surface: 152.002	Volume: 146.5
Hydrophobic surface: 198.412	Hydrophilic surface: 148.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.