MMsINC Database Search


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MMsINC code: MMs02097020

Type: Neutral
Formula: C₁₈H₁₂F₄N₄O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cnc(nc1C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C18H12F4N4O/c19-12-6-4-11(5-7-12)9-25-17(27)13-10-24-16(14-3-1-2-8-23-14)26-15(13)18(20,21)22/h1-8,10H,9H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2476 kcal/mol

Physical Properties
Molecular Weight: 376.313 g/mol	logS: -5.10254	SlogP: 4.2044	Reactive groups: 0

Topological Properties
Globularity: 0.0369863	Sterimol/B1: 2.5492	Sterimol/B2: 3.61655	Sterimol/B3: 3.72307
Sterimol/B4: 7.88483	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 596.288	Positive charged surface: 317.54	Negative charged surface: 278.748	Volume: 308.25
Hydrophobic surface: 430.217	Hydrophilic surface: 166.071

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.