MMsINC Database Search


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MMsINC code: MMs02610953

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccccc1-c1nc(nc(NCc2ccncc2)c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.676 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -5.0229	SlogP: 4.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0424467	Sterimol/B1: 2.53548	Sterimol/B2: 3.62251	Sterimol/B3: 3.6236
Sterimol/B4: 12.106	Sterimol/L: 15.3667

Surface and Volume Properties
Accessible surface: 621.399	Positive charged surface: 400.633	Negative charged surface: 209.695	Volume: 339
Hydrophobic surface: 533.885	Hydrophilic surface: 87.514

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.