MMsINC Database Search


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MMsINC code: MMs00354567

Type: Neutral
Formula: C₁₇H₁₇FN₆

SMILES:

Fc1ccc(cc1)\C=N\Nc1nc(nc(-n2nc(cc2C)C)c1)C

InChI:

InChI=1/C17H17FN6/c1-11-8-12(2)24(23-11)17-9-16(20-13(3)21-17)22-19-10-14-4-6-15(18)7-5-14/h4-10H,1-3H3,(H,20,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8023 kcal/mol

Physical Properties
Molecular Weight: 324.363 g/mol	logS: -3.60025	SlogP: 3.17266	Reactive groups: 0

Topological Properties
Globularity: 0.0114749	Sterimol/B1: 2.40358	Sterimol/B2: 2.58982	Sterimol/B3: 3.75565
Sterimol/B4: 8.17271	Sterimol/L: 18.7871

Surface and Volume Properties
Accessible surface: 611.588	Positive charged surface: 369.248	Negative charged surface: 242.34	Volume: 309.5
Hydrophobic surface: 508.561	Hydrophilic surface: 103.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.