MMsINC Database Search


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MMsINC code: MMs02711548

Type: Neutral
Formula: C₂₂H₁₆FN₇

SMILES:

Fc1ccccc1Cn1nc(c2cccnc12)-c1nc(N)c(cn1)-c1ccncc1

InChI:

InChI=1/C22H16FN7/c23-18-6-2-1-4-15(18)13-30-22-16(5-3-9-26-22)19(29-30)21-27-12-17(20(24)28-21)14-7-10-25-11-8-14/h1-12H,13H2,(H2,24,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.201 kcal/mol

Physical Properties
Molecular Weight: 397.417 g/mol	logS: -6.36111	SlogP: 3.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0652413	Sterimol/B1: 2.75439	Sterimol/B2: 4.35314	Sterimol/B3: 5.12504
Sterimol/B4: 7.61762	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 657.353	Positive charged surface: 443.132	Negative charged surface: 205.835	Volume: 366.625
Hydrophobic surface: 525.221	Hydrophilic surface: 132.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.