MMsINC Database Search


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MMsINC code: MMs02795787

Type: Neutral
Formula: C₁₂H₇F₃N₄

SMILES:

FC(F)(F)c1nc(-n2ccnc2)c2c(n1)cccc2

InChI:

InChI=1/C12H7F3N4/c13-12(14,15)11-17-9-4-2-1-3-8(9)10(18-11)19-6-5-16-7-19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.488 kcal/mol

Physical Properties
Molecular Weight: 264.21 g/mol	logS: -3.65614	SlogP: 3.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0450952	Sterimol/B1: 2.46466	Sterimol/B2: 2.55001	Sterimol/B3: 2.94609
Sterimol/B4: 8.51921	Sterimol/L: 11.9365

Surface and Volume Properties
Accessible surface: 430.741	Positive charged surface: 200.506	Negative charged surface: 224.981	Volume: 211.875
Hydrophobic surface: 245.876	Hydrophilic surface: 184.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.