MMsINC Database Search


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MMsINC code: MMs03480592

Type: Neutral
Formula: C₁₃H₁₂FN₅

SMILES:

Fc1ccccc1Cn1c2ncnc(NC)c2nc1

InChI:

InChI=1/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3562 kcal/mol

Physical Properties
Molecular Weight: 257.272 g/mol	logS: -3.53655	SlogP: 2.3218	Reactive groups: 0

Topological Properties
Globularity: 0.106026	Sterimol/B1: 2.51129	Sterimol/B2: 4.10433	Sterimol/B3: 4.75748
Sterimol/B4: 4.82833	Sterimol/L: 13.9776

Surface and Volume Properties
Accessible surface: 462.355	Positive charged surface: 348.406	Negative charged surface: 113.948	Volume: 234.875
Hydrophobic surface: 359.635	Hydrophilic surface: 102.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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.