MMsINC Database Search


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MMsINC code: MMs03807444

Type: Neutral
Formula: C₁₂H₉FN₄

SMILES:

Fc1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C12H9FN4/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0349 kcal/mol

Physical Properties
Molecular Weight: 228.23 g/mol	logS: -3.74009	SlogP: 2.2801	Reactive groups: 0

Topological Properties
Globularity: 0.132035	Sterimol/B1: 2.4652	Sterimol/B2: 3.52268	Sterimol/B3: 4.60158
Sterimol/B4: 5.42811	Sterimol/L: 12.0331

Surface and Volume Properties
Accessible surface: 417.111	Positive charged surface: 253.784	Negative charged surface: 163.327	Volume: 207.25
Hydrophobic surface: 307.699	Hydrophilic surface: 109.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.