MMsINC Database Search


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MMsINC code: MMs01262987

Type: Neutral
Formula: C₁₈H₁₂F₃N₅O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)N\N=C\1/c3c(NC/1=O)cccc3)cccc2

InChI:

InChI=1/C18H12F3N5O2/c19-18(20,21)17-23-12-7-3-4-8-13(12)26(17)9-14(27)24-25-15-10-5-1-2-6-11(10)22-16(15)28/h1-8H,9H2,(H,24,27)(H,22,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.623 kcal/mol

Physical Properties
Molecular Weight: 387.321 g/mol	logS: -5.4164	SlogP: 3.1056	Reactive groups: 0

Topological Properties
Globularity: 0.0864331	Sterimol/B1: 2.40642	Sterimol/B2: 3.55637	Sterimol/B3: 5.95047
Sterimol/B4: 6.42732	Sterimol/L: 17.5169

Surface and Volume Properties
Accessible surface: 603.008	Positive charged surface: 286.102	Negative charged surface: 316.907	Volume: 315.75
Hydrophobic surface: 358.452	Hydrophilic surface: 244.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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.