MMsINC Database Search


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MMsINC code: MMs02153843

Type: Neutral
Formula: C₁₈H₁₄F₃N₅O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)Nc2ccc(cc2)-c2nc(ncc2)N)cc1

InChI:

InChI=1/C18H14F3N5O2/c19-18(20,21)28-14-7-5-13(6-8-14)25-17(27)24-12-3-1-11(2-4-12)15-9-10-23-16(22)26-15/h1-10H,(H2,22,23,26)(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8572 kcal/mol

Physical Properties
Molecular Weight: 389.337 g/mol	logS: -6.06204	SlogP: 4.6883	Reactive groups: 0

Topological Properties
Globularity: 0.0243816	Sterimol/B1: 3.06869	Sterimol/B2: 3.07588	Sterimol/B3: 3.3108
Sterimol/B4: 6.22128	Sterimol/L: 20.1814

Surface and Volume Properties
Accessible surface: 619.262	Positive charged surface: 330.425	Negative charged surface: 283.658	Volume: 323.25
Hydrophobic surface: 335.264	Hydrophilic surface: 283.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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.