MMsINC Database Search


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MMsINC code: MMs02268871

Type: Neutral
Formula: C₁₀H₈FN₅O₂

SMILES:

Fc1cc2c(NC(=O)C2=C=NNC(NO)=N)cc1

InChI:

InChI=1/C10H8FN5O2/c11-5-1-2-8-6(3-5)7(9(17)14-8)4-13-15-10(12)16-18/h1-3,18H,(H,14,17)(H3,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0469 kcal/mol

Physical Properties
Molecular Weight: 249.205 g/mol	logS: -2.47855	SlogP: 0.24907	Reactive groups: 0

Topological Properties
Globularity: 0.0407562	Sterimol/B1: 3.14362	Sterimol/B2: 3.23887	Sterimol/B3: 4.84843
Sterimol/B4: 5.07231	Sterimol/L: 14.6468

Surface and Volume Properties
Accessible surface: 451.427	Positive charged surface: 257.737	Negative charged surface: 193.69	Volume: 205.25
Hydrophobic surface: 178.063	Hydrophilic surface: 273.364

Pharmacophoric Properties
Hydrogen bond donors: 5	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.