MMsINC Database Search


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MMsINC code: MMs02139068

Type: Neutral
Formula: C₉H₇FN₂O

SMILES:

Fc1c2c(N=C(NC2=O)C)ccc1

InChI:

InChI=1/C9H7FN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9883 kcal/mol

Physical Properties
Molecular Weight: 178.166 g/mol	logS: -2.49379	SlogP: 1.619	Reactive groups: 0

Topological Properties
Globularity: 0.0128326	Sterimol/B1: 2.0979	Sterimol/B2: 2.51193	Sterimol/B3: 3.44341
Sterimol/B4: 5.31119	Sterimol/L: 10.9753

Surface and Volume Properties
Accessible surface: 345.58	Positive charged surface: 196.229	Negative charged surface: 149.351	Volume: 155.375
Hydrophobic surface: 259.223	Hydrophilic surface: 86.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.