MMsINC Database Search


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MMsINC code: MMs00508946

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₈O

SMILES:

ClC(F)(F)Oc1ccc(Nc2nc(nc(n2)-n2ccnc2)-n2ccnc2)cc1

InChI:

InChI=1/C16H11ClF2N8O/c17-16(18,19)28-12-3-1-11(2-4-12)22-13-23-14(26-7-5-20-9-26)25-15(24-13)27-8-6-21-10-27/h1-10H,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1617 kcal/mol

Physical Properties
Molecular Weight: 404.768 g/mol	logS: -6.15084	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0288322	Sterimol/B1: 2.1039	Sterimol/B2: 2.31614	Sterimol/B3: 4.36031
Sterimol/B4: 9.04272	Sterimol/L: 18.2463

Surface and Volume Properties
Accessible surface: 607.104	Positive charged surface: 334.206	Negative charged surface: 272.898	Volume: 323.875
Hydrophobic surface: 323.302	Hydrophilic surface: 283.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.