MMsINC Database Search


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MMsINC code: MMs02610837

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccncc2)c1)-c1ncccc1

InChI:

InChI=1/C21H16FN5/c22-17-6-4-16(5-7-17)19-13-20(25-14-15-8-11-23-12-9-15)27-21(26-19)18-3-1-2-10-24-18/h1-13H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5846 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -4.9917	SlogP: 4.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0416521	Sterimol/B1: 2.48836	Sterimol/B2: 3.62258	Sterimol/B3: 3.62259
Sterimol/B4: 12.4648	Sterimol/L: 15.8918

Surface and Volume Properties
Accessible surface: 636.392	Positive charged surface: 393.874	Negative charged surface: 236.982	Volume: 340.625
Hydrophobic surface: 548.14	Hydrophilic surface: 88.252

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.