MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00112671

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC=2N=C3N(C=CC=C3)C(=O)C=2C=O)ccc1

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)10-4-3-5-11(8-10)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14/h1-9,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2951 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -4.53209	SlogP: 3.1635	Reactive groups: 1

Topological Properties
Globularity: 0.0427824	Sterimol/B1: 2.53682	Sterimol/B2: 3.30915	Sterimol/B3: 3.66652
Sterimol/B4: 8.39187	Sterimol/L: 14.8716

Surface and Volume Properties
Accessible surface: 505.793	Positive charged surface: 225.302	Negative charged surface: 280.491	Volume: 269.5
Hydrophobic surface: 283.813	Hydrophilic surface: 221.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.